ChemSpider 2D Image | (1R,2S,3S,4R)-6-methylchrysene-1,2-diol-3,4-epoxide | C19H16O3

(1R,2S,3S,4R)-6-methylchrysene-1,2-diol-3,4-epoxide

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID140238
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

anti-6-Methylchrysene-1,2-diol-3,4-epoxide
(1R,2S,3S,4R)-6-methylchrysene-1,2-diol-3,4-epoxide
(7R,8S,8aS,9aR)-11-Methyl-7,8,8a,9a-tetrahydrochryseno[3,4-b]oxiren-7,8-diol [German] [ACD/IUPAC Name]
(7R,8S,8aS,9aR)-11-Methyl-7,8,8a,9a-tetrahydrochryseno[3,4-b]oxirene-7,8-diol [ACD/IUPAC Name]
(7R,8S,8aS,9aR)-11-Méthyl-7,8,8a,9a-tétrahydrochryséno[3,4-b]oxirène-7,8-diol [French] [ACD/IUPAC Name]
111901-44-1 [RN]
Chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-11-methyl-, (7R,8S,8aS,9aR)- [ACD/Index Name]
(±)-ANTI-6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDE
1R,2S-Dihydroxy-3S,4R-epoxy-1,2,3,4-tetrahydro-5-methylchrysene
6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDE, (1R,2S,3S,4R)-
More...

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

CT186P942O [DBID]
CCRIS 1752 [DBID]
UNII:CT186P942O [DBID]
UNII-CT186P942O [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 571.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.787
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.87
ACD/KOC (pH 5.5): 1344.74
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.87
ACD/KOC (pH 7.4): 1344.74
Polar Surface Area: 53 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 204.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-010 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):  1.04
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.1469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2706
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0503
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 14.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  225 
   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 =  86.0842 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  97.98
      Log Koc:  1.991 

 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 = 2.011 (BCF = 102.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+010  hours   (4.734E+008 days)
    Half-Life from Model Lake :  1.24E+011  hours   (5.165E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00537         2.98         1000       
   Water     16.3            360          1000       
   Soil      83              720          1000       
   Sediment  0.752           3.24e+003    0          
     Persistence Time: 776 hr




                    

Click to predict properties on the Chemicalize site






Advertisement