ChemSpider 2D Image | (7R,8S,8aR,9aS)-7,8,8a,9a-Tetrahydrochryseno[3,4-b]oxirene-3,7,8-triol | C18H14O4

(7R,8S,8aR,9aS)-7,8,8a,9a-Tetrahydrochryseno[3,4-b]oxirene-3,7,8-triol

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID2300475

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(7R,8S,8aR,9aS)-7,8,8a,9a-Tetrahydrochryseno[3,4-b]oxiren-3,7,8-triol [German] [ACD/IUPAC Name]
(7R,8S,8aR,9aS)-7,8,8a,9a-Tetrahydrochryseno[3,4-b]oxirene-3,7,8-triol [ACD/IUPAC Name]
(7R,8S,8aR,9aS)-7,8,8a,9a-Tétrahydrochryséno[3,4-b]oxirène-3,7,8-triol [French] [ACD/IUPAC Name]
Chryseno[3,4-b]oxirene-3,7,8-triol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aR,9aS)- [ACD/Index Name]
104975-31-7 [RN]
1-α,2-β,2a-β,3a-β-Tetrahydrochryseno(3,4-b)oxirene-1,2,8-triol
9-Hydroxychrysene-1,2-diol-3,4-oxide
9-Hydroxy-t-1,t-2-dihydroxy-t-3,4-oxy-1,2,3,4-tetrahydrochrysene
anti-9-Hydroxychrysenediol 3,4-oxide
anti-Chrysenetriol epoxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2034 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 632.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.6±31.5 °C
Index of Refraction: 1.851
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.73
ACD/KOC (pH 5.5): 413.36
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.50
ACD/KOC (pH 7.4): 410.44
Polar Surface Area: 73 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 186.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-013  (Modified Grain method)
    Subcooled liquid VP: 6.08E-011 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):  29.05
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4055.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.212E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -15.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.1891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2875
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4021
 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):  8.11E-009 Pa (6.08E-011 mm Hg)
  Log Koa (Koawin est  ): 17.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  370 
       Octanol/air (Koa) model:  2.23E+005 
   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 = 147.0067 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   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    :  95.98
      Log Koc:  1.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.158E+002  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  5.058E+001  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       8.923  hours    [cis-isomer]
  Ka Half-Life at pH 7:       1.586  days     [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.220 (BCF = 16.58)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+014  hours   (5.036E+012 days)
    Half-Life from Model Lake : 1.319E+015  hours   (5.494E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       3.08e-006       1.75         1000       
   Water     18.7            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 752 hr

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