ChemSpider 2D Image | (3aR,9bR)-2-Methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol | C13H17NO2

(3aR,9bR)-2-Methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID8596408
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,9bR)-2-Methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-6,7-diol [German] [ACD/IUPAC Name]
(3aR,9bR)-2-Methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol [ACD/IUPAC Name]
(3aR,9bR)-2-Méthyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol [French] [ACD/IUPAC Name]
1H-Benz[e]isoindole-6,7-diol, 2,3,3a,4,5,9b-hexahydro-2-methyl-, (3aR,9bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 200.7±26.5 °C
Index of Refraction: 1.616
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 178.4±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-007  (Modified Grain method)
    Subcooled liquid VP: 7.45E-006 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):  3.401e+004
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   1.51E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.6555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1264
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8715
 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):  0.000993 Pa (7.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0984 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5768 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.12E+004
      Log Koc:  4.326 

 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 = 0.740 (BCF = 5.495)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.742E+011  hours   (2.392E+010 days)
    Half-Life from Model Lake : 6.264E+012  hours   (2.61E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.71e-008       1.64         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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