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Search term: 6021-21-2 (Found by approved synonym)
ChemSpider 2D Image | N-(2-Benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide | C16H13Cl2NO2

N-(2-Benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide

  • Molecular FormulaC16H13Cl2NO2
  • Average mass322.186 Da
  • Monoisotopic mass321.032349 Da
  • ChemSpider ID72366

More details:

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

227-875-3 [EINECS]
6021-21-2 [RN]
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methyl- [ACD/Index Name]
N-(2-Benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-2-chloro-N-méthylacétamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorphenyl)-2-chlor-N-methylacetamid [German] [ACD/IUPAC Name]
[6021-21-2] [RN]
2-Chloro-N-(4-chloro-2-benzoylphenyl)-N-methylacetamide
2-chloro-N-[4-chloro-2-(phenylcarbonyl)phenyl]-N-methylacetamide
ACETAMIDE,N-(2-BENZOYL-4-CHLOROPHENYL)-2-CHLORO-N-METHYL-
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.8±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.35
    ACD/KOC (pH 5.5): 1501.60
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.35
    ACD/KOC (pH 7.4): 1501.60
    Polar Surface Area: 37 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 242.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-007 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):  1.014
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.1982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0527  (months      )
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1395
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9060 E-12 cm3/molecule-sec
      Half-Life =     1.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1005
      Log Koc:  3.002 

 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 = 2.024 (BCF = 105.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.831E+007  hours   (3.68E+006 days)
    Half-Life from Model Lake : 9.634E+008  hours   (4.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000136        43.5         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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