ChemSpider 2D Image | 4-(2-Chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione | C19H15ClN2O3

4-(2-Chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione

  • Molecular FormulaC19H15ClN2O3
  • Average mass354.787 Da
  • Monoisotopic mass354.077118 Da
  • ChemSpider ID9777588

More details:

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

4-(2-Chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione [ACD/IUPAC Name]
4-(2-Chlorophényl)-8-(2-hydroxyéthyl)-6-méthylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione [French] [ACD/IUPAC Name]
4-(2-Chlorphenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indol-1,3(2H,6H)-dion [German] [ACD/IUPAC Name]
Pyrrolo[3,4-e]indole-1,3(2H,6H)-dione, 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl- [ACD/Index Name]
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-2H-pyrrolo[3,4-e]indole-1,3-dione

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

809 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.54
ACD/KOC (pH 5.5): 812.34
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.35
ACD/KOC (pH 7.4): 800.48
Polar Surface Area: 71 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 240.1±7.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-019  (Modified Grain method)
    Subcooled liquid VP: 3.78E-016 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):  2.766
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.890E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.0871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1814
 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):  5.04E-014 Pa (3.78E-016 mm Hg)
  Log Koa (Koawin est  ): 18.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+007 
       Octanol/air (Koa) model:  4.28E+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 = 104.3515 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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    :  1252
      Log Koc:  3.098 

 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 = 1.645 (BCF = 44.11)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+013  hours   (4.216E+011 days)
    Half-Life from Model Lake : 1.104E+014  hours   (4.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0878          2.46         1000       
   Water     16.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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