ChemSpider 2D Image | Glyceollin I | C20H18O5

Glyceollin I

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID142931
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(−)-Glyceollin I
(-)-Glyceollin I
(6aS,11aS)-2,2-Dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6a,9(11aH)-diol [German] [ACD/IUPAC Name]
(6aS,11aS)-2,2-Dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol [ACD/IUPAC Name]
(6aS,11aS)-2,2-Diméthyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromène-6a,9(11aH)-diol [French] [ACD/IUPAC Name]
2H,6H-Benzo[4,5]furo[2,3-d]benzo[1,2-b:5,6-b']dipyran-6a,9(11aH)-diol, 2,2-dimethyl-, (6aS,11aS)- [ACD/Index Name]
57103-57-8 [RN]
Glyceollin I [Wiki]
(-) - glyceollin I
(-) - glyceollin I|glyceollin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6461TV6UCH [DBID]
C01701 [DBID]
CHEBI:16470 [DBID]
UNII:6461TV6UCH [DBID]
UNII-6461TV6UCH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 527.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.7±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.46
ACD/KOC (pH 5.5): 1162.08
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.22
ACD/KOC (pH 7.4): 1151.39
Polar Surface Area: 68 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 242.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  117.1
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.726 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9092  (months      )
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5549
   Biowin6 (MITI Non-Linear Model):   0.3116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0879
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 18.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  4.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0624 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.999 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+004
      Log Koc:  4.131 

 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 = 1.900 (BCF = 79.4)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+013  hours   (1.297E+012 days)
    Half-Life from Model Lake : 3.396E+014  hours   (1.415E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.49e-007       0.783        1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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