ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-N'-dodecylethanediamide | C21H33ClN2O2

N-(3-Chloro-2-methylphenyl)-N'-dodecylethanediamide

  • Molecular FormulaC21H33ClN2O2
  • Average mass380.952 Da
  • Monoisotopic mass380.223053 Da
  • ChemSpider ID3607932

More details:

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

Ethanediamide, N1-(3-chloro-2-methylphenyl)-N2-dodecyl- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-N'-dodecylethandiamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-N'-dodecylethanediamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-N'-dodécyléthanediamide [French] [ACD/IUPAC Name]
N-(3-chloro-2-methylphenyl)-N'-dodecylethane-1,2-diamide
N-(3-Chloro-2-methyl-phenyl)-N'-dodecyl-oxalamide
N`-(3-CHLORO-2-METHYLPHENYL)-N-DODECYLETHANEDIAMIDE

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

A0729/0033995 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.529
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 281231.38
ACD/KOC (pH 5.5): 276702.31
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 281078.28
ACD/KOC (pH 7.4): 276551.66
Polar Surface Area: 58 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 354.8±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.005411
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -7.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4714
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  125 
   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 =  61.1655 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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    :  9985
      Log Koc:  3.999 

 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 = 3.093 (BCF = 1238)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.21E+006  hours   (1.337E+005 days)
    Half-Life from Model Lake : 3.502E+007  hours   (1.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0515          4.2          1000       
   Water     2.16            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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