ChemSpider 2D Image | 2-(4-Bromo-3,5-dimethylphenyl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione | C22H22BrNO2

2-(4-Bromo-3,5-dimethylphenyl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC22H22BrNO2
  • Average mass412.320 Da
  • Monoisotopic mass411.083374 Da
  • ChemSpider ID3188607

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(4-bromo-3,5-dimethylphenyl)hexahydro-5-phenyl- [ACD/Index Name]
2-(4-Brom-3,5-dimethylphenyl)-5-phenylhexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Bromo-3,5-dimethylphenyl)-5-phenylhexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Bromo-3,5-diméthylphényl)-5-phénylhexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1005118-48-8 [RN]
2-(4-bromo-3,5-dimethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4028.92
ACD/KOC (pH 5.5): 13249.14
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4028.92
ACD/KOC (pH 7.4): 13249.14
Polar Surface Area: 37 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 301.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-012  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  0.1047
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -6.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.2701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9494  (months      )
   Biowin4 (Primary Survey Model) :   2.8986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1330
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7198
 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):  7.35E-008 Pa (5.51E-010 mm Hg)
  Log Koa (Koawin est  ): 11.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.8 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3946 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 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    :  7.146E+004
      Log Koc:  4.854 

 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 = 3.258 (BCF = 1811)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+005  hours   (7077 days)
    Half-Life from Model Lake : 1.853E+006  hours   (7.721E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0725          4.99         1000       
   Water     7.4             1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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