ChemSpider 2D Image | 2-Chloro-N-[(4-methylphenyl)(phenyl)methyl]acetamide | C16H16ClNO

2-Chloro-N-[(4-methylphenyl)(phenyl)methyl]acetamide

  • Molecular FormulaC16H16ClNO
  • Average mass273.757 Da
  • Monoisotopic mass273.092041 Da
  • ChemSpider ID4287622

More details:

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

2-Chlor-N-[(4-methylphenyl)(phenyl)methyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(4-methylphenyl)(phenyl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[(4-méthylphényl)(phényl)méthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[(4-methylphenyl)phenylmethyl]- [ACD/Index Name]
2-Chloro-N-(phenyl(p-tolyl)methyl)acetamide
2-chloro-N-[(4-methylphenyl)phenylmethyl]acetamide
2-chloro-N-[(4-methylphenyl)-phenylmethyl]acetamide
543694-41-3 [RN]
acetamide, 2-chloro-N-[(4-methylphenyl)phenylmethyl]
MFCD03368390 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.1±28.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 166.47
    ACD/KOC (pH 5.5): 1354.08
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 166.47
    ACD/KOC (pH 7.4): 1354.08
    Polar Surface Area: 29 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 236.2±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  10.42
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8987
   Biowin2 (Non-Linear Model)     :   0.9118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1805
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6998
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6076 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.813E+004
      Log Koc:  4.581 

 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 = 2.206 (BCF = 160.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.557E+007  hours   (6.489E+005 days)
    Half-Life from Model Lake : 1.699E+008  hours   (7.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000924        10.4         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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