ChemSpider 2D Image | N-(2-Chlorophenyl)-3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzamide | C22H19ClN2O3

N-(2-Chlorophenyl)-3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzamide

  • Molecular FormulaC22H19ClN2O3
  • Average mass394.851 Da
  • Monoisotopic mass394.108429 Da
  • ChemSpider ID2178823

More details:

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

Benzamide, N-(2-chlorophenyl)-3-(1,3,3a,4,7,7a-hexahydro-5-methyl-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
N-(2-Chlorophenyl)-3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-3-(5-méthyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(2-Chloro-phenyl)-3-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzamide

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

ZINC01181710 [DBID]
ZINC01181712 [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: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.20
ACD/KOC (pH 5.5): 2225.14
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.20
ACD/KOC (pH 7.4): 2225.11
Polar Surface Area: 66 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 291.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-015  (Modified Grain method)
    Subcooled liquid VP: 2.72E-012 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):  18.28
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.1276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.3181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1931
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2117
 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):  3.63E-010 Pa (2.72E-012 mm Hg)
  Log Koa (Koawin est  ): 14.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+003 
       Octanol/air (Koa) model:  63.2 
   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 = 112.1140 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.503E+004
      Log Koc:  4.177 

 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 = 1.334 (BCF = 21.58)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+010  hours   (1.171E+009 days)
    Half-Life from Model Lake : 3.066E+011  hours   (1.277E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0148          0.5          1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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