ChemSpider 2D Image | MFCD00023071 | C15H11ClN2O2

MFCD00023071

  • Molecular FormulaC15H11ClN2O2
  • Average mass286.713 Da
  • Monoisotopic mass286.050903 Da
  • ChemSpider ID606589

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(4-chlorophenyl)amino]methyl]- [ACD/Index Name]
2-(((4-Chlorophenyl)amino)methyl)isoindoline-1,3-dione
2-[(4-chloro-phenylamino)-methyl]-isoindole-1,3-dione
2-{[(4-Chlorophenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(4-Chlorophényl)amino]méthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[(4-Chlorphenyl)amino]methyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
30818-65-6 [RN]
MFCD00023071
N-(4-CHLOROANILINOMETHYL)PHTHALIMIDE
2-[(4-chloroanilino)methyl]isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00118013 [DBID]
CDS1_000748 [DBID]
DivK1c_001788 [DBID]
Maybridge1_005500 [DBID]
ZINC00071174 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.7±23.2 °C
Index of Refraction: 1.692
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.80
ACD/KOC (pH 5.5): 1559.30
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.93
ACD/KOC (pH 7.4): 1560.28
Polar Surface Area: 49 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 199.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  44.84
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1949
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1772
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5815
 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):  4.52E-006 Pa (3.39E-008 mm Hg)
  Log Koa (Koawin est  ): 10.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8175 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 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    :  217.2
      Log Koc:  2.337 

 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 = 1.567 (BCF = 36.91)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.316E+006  hours   (1.382E+005 days)
    Half-Life from Model Lake : 3.617E+007  hours   (1.507E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0358          4.02         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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