ChemSpider 2D Image | n-[4-amino-2-methylphenyl]-4-chlorophthalimide | C15H11ClN2O2

n-[4-amino-2-methylphenyl]-4-chlorophthalimide

  • Molecular FormulaC15H11ClN2O2
  • Average mass286.713 Da
  • Monoisotopic mass286.050903 Da
  • ChemSpider ID84828

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(4-amino-2-methylphenyl)-5-chloro- [ACD/Index Name]
2-(4-Amino-2-methylphenyl)-5-chlor-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Amino-2-methylphenyl)-5-chloro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Amino-2-méthylphényl)-5-chloro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-Amino-2-methylphenyl)-5-chloroisoindoline-1,3-dione
261-173-8 [EINECS]
58230-69-6 [RN]
n-[4-amino-2-methylphenyl]-4-chlorophthalimide
2-(4-amino-2-methylphenyl)-5-chlorobenzo[c]azolidine-1,3-dione
2-(4-amino-2-methylphenyl)-5-chlorobenzo[c]azoline-1,3-dione
More...

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

208728_ALDRICH [DBID]
ZINC00080801 [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: 519.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 195.31
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.48
Polar Surface Area: 63 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 197.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  314.2
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2495
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.0918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2016
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7884
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  0.0352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6707 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.3
      Log Koc:  2.490 

 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 = 0.805 (BCF = 6.38)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.522E+007  hours   (2.718E+006 days)
    Half-Life from Model Lake : 7.115E+008  hours   (2.965E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.012           1.74         1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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