ChemSpider 2D Image | cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione | C13H14N2O2

cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID1246158

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,6aS)-5-Benzyltetrahydropyrrolo[3,4-c]pyrrol-1,3(2H,3aH)-dion [German] [ACD/IUPAC Name]
(3AR,6aS)-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione [ACD/IUPAC Name]
(3aR,6aS)-5-Benzyltétrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione [French] [ACD/IUPAC Name]
370879-53-1 [RN]
cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
Pyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione, tetrahydro-5-(phenylmethyl)-, (3aR,6aS)- [ACD/Index Name]
(3aR,6aS)-5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
(3aR,6aS)-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole
(3AR,6AS)-5-benzyltetrahydropyrrolo3,4-cpyrrole-1,3(2h,3ah)-dione
(3aR,6aS)-rel-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 416.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.6±26.8 °C
    Index of Refraction: 1.600
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.16
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 38.12
    Polar Surface Area: 49 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 181.3±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  1631
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.465E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -10.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5608
   Biowin2 (Non-Linear Model)     :   0.3352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0080
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6662
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 10.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.00902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1105 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+009  hours   (6.232E+007 days)
    Half-Life from Model Lake : 1.632E+010  hours   (6.799E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000316        1.91         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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