ChemSpider 2D Image | N,N'-Bis(2-chlorophenyl)pentanediamide | C17H16Cl2N2O2

N,N'-Bis(2-chlorophenyl)pentanediamide

  • Molecular FormulaC17H16Cl2N2O2
  • Average mass351.227 Da
  • Monoisotopic mass350.058868 Da
  • ChemSpider ID1041450

More details:

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

N,N'-Bis(2-chlorophenyl)pentanediamide [ACD/IUPAC Name]
N,N'-Bis(2-chlorophényl)pentanediamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-chlorphenyl)pentandiamid [German] [ACD/IUPAC Name]
Pentanediamide, N1,N5-bis(2-chlorophenyl)- [ACD/Index Name]
MFCD01240005
N-(2-chlorophenyl)-N'-(2-chlorophenyl)pentane-1,5-diamide
N1,N5-bis(2-chlorophenyl)pentanediamide
pentanediamide, N,N'-bis(2-chlorophenyl)-
Pentanedioic acid bis-[(2-chloro-phenyl)-amide]

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

ZINC01027757 [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: 604.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.4±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.42
    ACD/KOC (pH 5.5): 1617.60
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.42
    ACD/KOC (pH 7.4): 1617.60
    Polar Surface Area: 58 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 256.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-012  (Modified Grain method)
    Subcooled liquid VP: 8.78E-010 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):  43.65
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.3481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9014  (months      )
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1468
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7897
 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):  1.17E-007 Pa (8.78E-010 mm Hg)
  Log Koa (Koawin est  ): 12.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6164 E-12 cm3/molecule-sec
      Half-Life =     0.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+004
      Log Koc:  4.104 

 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 = 1.234 (BCF = 17.13)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+009  hours   (5.765E+007 days)
    Half-Life from Model Lake : 1.509E+010  hours   (6.289E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00716         20.3         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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