ChemSpider 2D Image | 2-Chloro-N-(2-methyl-2-butanyl)acetamide | C7H14ClNO

2-Chloro-N-(2-methyl-2-butanyl)acetamide

  • Molecular FormulaC7H14ClNO
  • Average mass163.645 Da
  • Monoisotopic mass163.076385 Da
  • ChemSpider ID10824387

More details:

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

2-Chlor-N-(2-methyl-2-butanyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2-methyl-2-butanyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-méthyl-2-butanyl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(2-methylbutan-2-yl)acetamide
39096-81-6 [RN]
Acetamide, 2-chloro-N-(1,1-dimethylpropyl)- [ACD/Index Name]
[39096-81-6] [RN]
2-Chloro-N-(1,1-dimethylpropyl)acetamide
2-Chloro-N-(1,1-dimethyl-propyl)-acetamide
2-Chloro-N-(tert-pentyl)acetamide
More...

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

MFCD08444176 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 267.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.7±22.6 °C
    Index of Refraction: 1.444
    Molar Refractivity: 42.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.71
    ACD/KOC (pH 5.5): 121.10
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.71
    ACD/KOC (pH 7.4): 121.10
    Polar Surface Area: 29 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 161.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000919  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  2162
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9097.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.4502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5207
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2674
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 7.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  0.000981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4169 E-12 cm3/molecule-sec
      Half-Life =     1.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.7
      Log Koc:  2.089 

 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 = 0.638 (BCF = 4.343)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+004  hours   (1160 days)
    Half-Life from Model Lake : 3.039E+005  hours   (1.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.244           34.6         1000       
   Water     29.4            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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