ChemSpider 2D Image | 2-(4-Aminobenzyl)-1H-isoindole-1,3(2H)-dione | C15H12N2O2


  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID652052

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(4-aminophenyl)methyl]- [ACD/Index Name]
2-(4-Aminobenzyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Aminobenzyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Aminobenzyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
100880-61-3 [RN]

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

BAS 00147945 [DBID]
CBDivE_008147 [DBID]
ZINC00188417 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.7±24.0 °C
Index of Refraction: 1.703
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.59
ACD/KOC (pH 5.5): 243.66
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.69
ACD/KOC (pH 7.4): 260.95
Polar Surface Area: 63 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 183.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  249.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3937
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1860
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.7261 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.8
      Log Koc:  2.195 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+009  hours   (6.054E+007 days)
    Half-Life from Model Lake : 1.585E+010  hours   (6.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000236        1.7          1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.56e+003 hr


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