|
|
|
|
ChemSpider ID: |
2266
|
|
Empirical Formula: |
C14H16O9
|
|
Molecular Weight: |
328.2714
|
|
Nominal Mass: |
328
Da
|
|
Average Mass: |
328.2714
Da
|
|
Monoisotopic Mass: |
328.079432
Da
|
|
|
|
Systematic Name: |
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one
|
|
SMILES: |
O=C1OC3C(O)C(O)C(OC3c2c1cc(O)c(OC)c2O)CO
Copy
|
|
InChI: |
InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
Copy
|
|
InChIKey: |
YWJXCIXBAKGUKZ-UHFFFAOYAW
|
|
Std. InChI: |
InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
Copy
|
|
Std. InChIKey: |
YWJXCIXBAKGUKZ-UHFFFAOYSA-N
|
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano[3,2-c][2]benzopyran-6(2H)-one
3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-on
3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one
3,4,8,10-Tétrahydroxy-2-(hydroxyméthyl)-9-méthoxy-3,4,4a,10b-tétrahydropyrano[3,2-c]isochromén-6(2H)-one
477-90-7
[RN]
4-Methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl]-a-resorcylic Acid d-Lactone
Ardisic Acid B
Bergenin (JAN)
Bergenin [JAN]
Bergenit
More...
Peltophorin
pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-
Vakerin
Bengenin
bergenin
Bergenin:Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, [2R-(2,3,4,4a, 10b)]-,
Corylopsin
Cuscutin
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
NSC383465
Prestwick0_000811
Prestwick1_000811
SPBio_002622
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 563.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6E-016 (Modified Grain method)
Subcooled liquid VP: 1.49E-013 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.04E-025 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.851E-022 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.97 (KowWin est)
Log Kaw used: -22.483 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2578
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1398 (weeks )
Biowin4 (Primary Survey Model) : 4.1382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9859
Biowin6 (MITI Non-Linear Model): 0.7337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5303
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.99E-011 Pa (1.49E-013 mm Hg)
Log Koa (Koawin est ): 19.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E+005
Octanol/air (Koa) model: 8E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 263.2512 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.254 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -2.97 (estimated)
Volatilization from Water:
Henry LC: 8.04E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.319E+021 hours (5.498E+019 days)
Half-Life from Model Lake : 1.439E+022 hours (5.997E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83e-010 0.975 1000
Water 39 360 1000
Soil 60.9 720 1000
Sediment 0.0713 3.24e+003 0
Persistence Time: 579 hr
|
|