ChemSpider 2D Image | 2-Chloro-N-(chloromethyl)-N-(2-ethyl-6-methylphenyl)acetamide | C12H15Cl2NO

2-Chloro-N-(chloromethyl)-N-(2-ethyl-6-methylphenyl)acetamide

  • Molecular FormulaC12H15Cl2NO
  • Average mass260.160 Da
  • Monoisotopic mass259.053070 Da
  • ChemSpider ID157137

More details:

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

2-Chlor-N-(chlormethyl)-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(chloromethyl)-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(chlorométhyl)-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
57415-63-1 [RN]
Acetamide, 2-chloro-N-(chloromethyl)-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
2-CHLORO-N-(CHLOROMETHYL)-N-(2-ETHYL-6-METHYL-PHENYL)ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.1±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.62
ACD/KOC (pH 5.5): 1389.69
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.63
ACD/KOC (pH 7.4): 1389.75
Polar Surface Area: 20 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 212.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  28.78
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.865 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 :   2.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -5.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7204
   Biowin2 (Non-Linear Model)     :   0.3669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1766
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  0.00053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5025 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  952.8
      Log Koc:  2.979 

 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 = 1.877 (BCF = 75.33)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.718E+004  hours   (1549 days)
    Half-Life from Model Lake : 4.058E+005  hours   (1.691E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0881          11.9         1000       
   Water     11              1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.652           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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