ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]hexanamide | C22H23ClN2O3

N-(3-Chloro-4-methylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]hexanamide

  • Molecular FormulaC22H23ClN2O3
  • Average mass398.883 Da
  • Monoisotopic mass398.139709 Da
  • ChemSpider ID1370226

More details:

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

Hexanamide, N-(3-chloro-4-methylphenyl)-N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]hexanamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]hexanamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]hexanamide [French] [ACD/IUPAC Name]
352005-07-3 [RN]
AC1LWEPO
AGN-PC-0K8MPF
AKOS001677837
Hexanoic acid (3-chloro-4-methyl-phenyl)-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-amide
MCULE-1561483154
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11667325 [DBID]
ZINC02062985 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.7±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5726.57
    ACD/KOC (pH 5.5): 17040.90
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5726.57
    ACD/KOC (pH 7.4): 17040.92
    Polar Surface Area: 58 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 313.9±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-011 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):  0.2682
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7485
   Biowin2 (Non-Linear Model)     :   0.6085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4412
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3642 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.548 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    :  3390
      Log Koc:  3.530 

 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 = 2.965 (BCF = 922)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.772E+007  hours   (1.572E+006 days)
    Half-Life from Model Lake : 4.115E+008  hours   (1.715E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.132           5.1          1000       
   Water     12.5            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  16.8            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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