ChemSpider 2D Image | N-(3-Chlorophenyl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide | C20H19ClN2O3

N-(3-Chlorophenyl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide

  • Molecular FormulaC20H19ClN2O3
  • Average mass370.829 Da
  • Monoisotopic mass370.108429 Da
  • ChemSpider ID505248

More details:

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

2H-Isoindole-2-hexanamide, N-(3-chlorophenyl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(3-Chlorophenyl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamid [German] [ACD/IUPAC Name]
59472-08-1 [RN]
6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-hexanoic acid (3-chloro-phenyl)-amide
6-(1,3-dioxobenzo[c]azolin-2-yl)-N-(3-chlorophenyl)hexanamide
AC1LBEEU
AGN-PC-0JT8Z3
CTK1E7315
More...

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

AF-399/32479012 [DBID]
BAS 00134606 [DBID]
CBDivE_006741 [DBID]
ZINC01782212 [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: 584.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.2±25.9 °C
Index of Refraction: 1.632
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 560.55
ACD/KOC (pH 5.5): 3228.93
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 560.55
ACD/KOC (pH 7.4): 3228.94
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 279.1±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.8329
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5987
   Biowin2 (Non-Linear Model)     :   0.1706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1189  (months      )
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0545
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7676
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  3.4E+004 
   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 =  37.3620 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 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    :  1544
      Log Koc:  3.189 

 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 = 2.677 (BCF = 474.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.604E+011  hours   (1.085E+010 days)
    Half-Life from Model Lake : 2.841E+012  hours   (1.184E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00252         6.87         1000       
   Water     7.97            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.08            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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