ChemSpider 2D Image | Coumestrol diacetate | C19H12O7

Coumestrol diacetate

  • Molecular FormulaC19H12O7
  • Average mass352.294 Da
  • Monoisotopic mass352.058289 Da
  • ChemSpider ID219690

More details:

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

3,9-Bis(acetyloxy)-6H-benzofuro[3,2-c][1]benzopyran-6-one
3,9-Diacetoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
35826-57-4 [RN]
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-bis(acetyloxy)- [ACD/Index Name]
6-Oxo-6H-[1]benzofuro[3,2-c]chromen-3,9-diyl-diacetat [German] [ACD/IUPAC Name]
6-Oxo-6H-[1]benzofuro[3,2-c]chromene-3,9-diyl diacetate [ACD/IUPAC Name]
Coumestrol diacetate
Diacétate de 6-oxo-6H-[1]benzofuro[3,2-c]chromène-3,9-diyle [French] [ACD/IUPAC Name]
40548-90-1 [RN]
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-bis(acetyoxy)-
More...

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

89100_FLUKA [DBID]
C15095 [DBID]
NSC 70641 [DBID]
NSC70641 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 546.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±27.3 °C
Index of Refraction: 1.638
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.60
ACD/KOC (pH 5.5): 1693.81
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.60
ACD/KOC (pH 7.4): 1693.81
Polar Surface Area: 92 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 245.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-008 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):  4.102
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.905 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1024
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8413  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7454
   Biowin6 (MITI Non-Linear Model):   0.6114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6199
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3305 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.063E+004
      Log Koc:  4.609 

 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 = 1.153 (BCF = 14.22)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+007  hours   (7.257E+005 days)
    Half-Life from Model Lake :   1.9E+008  hours   (7.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0522          10.6         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 721 hr

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