ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide | C20H19ClN2O3

N-(5-Chloro-2-methylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide

  • Molecular FormulaC20H19ClN2O3
  • Average mass370.829 Da
  • Monoisotopic mass370.108429 Da
  • ChemSpider ID2068019

More details:

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

2H-Isoindole-2-acetamide, N-(5-chloro-2-methylphenyl)-1,3-dihydro-α-(1-methylethyl)-1,3-dioxo- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(5-chloro-2-methylphenyl)-3-methylbutanamid e
2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(5-chloro-2-methylphenyl)-3-methylbutanamide
303972-54-5 [RN]
AC1MDESS
AGN-PC-0K1OIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/11786040 [DBID]
BIM-0032187.P001 [DBID]
CBMicro_032307 [DBID]
EU-0036725 [DBID]
MixCom6_001971 [DBID]
ZINC00941234 [DBID]
ZINC00941235 [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: 542.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.1±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1548.78
    ACD/KOC (pH 5.5): 6683.31
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1548.78
    ACD/KOC (pH 7.4): 6683.33
    Polar Surface Area: 66 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 277.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-014  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  3.015
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -11.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6534
   Biowin2 (Non-Linear Model)     :   0.2681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2598
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6647
 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):  4E-009 Pa (3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  750 
       Octanol/air (Koa) model:  449 
   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 =  41.8306 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.068 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    :  1135
      Log Koc:  3.055 

 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 = 2.173 (BCF = 148.9)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+010  hours   (6.543E+008 days)
    Half-Life from Model Lake : 1.713E+011  hours   (7.138E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0161          6.14         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.43            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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