ChemSpider 2D Image | N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanamide | C25H28Cl2N4O2

N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanamide

  • Molecular FormulaC25H28Cl2N4O2
  • Average mass487.421 Da
  • Monoisotopic mass486.158936 Da
  • ChemSpider ID4465672

More details:

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

4-Imidazolidinehexanamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-5-methyl-2-oxo- [ACD/Index Name]
N-{5-Chlor-4-[(4-chlorphenyl)(cyan)methyl]-2-methylphenyl}-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanamid [German] [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanamide [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophényl)(cyano)méthyl]-2-méthylphényl}-6-(5-méthyl-2-oxo-4-imidazolidinyl)hexanamide [French] [ACD/IUPAC Name]
MFCD07658387
N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide

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

A4080/0173868 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.4±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6847.96
ACD/KOC (pH 5.5): 19368.03
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6847.98
ACD/KOC (pH 7.4): 19368.10
Polar Surface Area: 94 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 392.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-013 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):  0.03672
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.323E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -18.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.4921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4974  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3183
 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):  2.44E-011 Pa (1.83E-013 mm Hg)
  Log Koa (Koawin est  ): 23.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+005 
       Octanol/air (Koa) model:  4.86E+010 
   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 =  40.7514 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.150 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    :  3.402E+005
      Log Koc:  5.532 

 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 = 3.002 (BCF = 1004)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+017  hours   (6.758E+015 days)
    Half-Life from Model Lake : 1.769E+018  hours   (7.372E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1.37e-007       6.3          1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr

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