ChemSpider 2D Image | 2,2-Dichloro-N,N-diethyl-3-oxobutanamide | C8H13Cl2NO2

2,2-Dichloro-N,N-diethyl-3-oxobutanamide

  • Molecular FormulaC8H13Cl2NO2
  • Average mass226.100 Da
  • Monoisotopic mass225.032333 Da
  • ChemSpider ID104936

More details:

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

16695-57-1 [RN]
2,2-Dichlor-N,N-diethyl-3-oxobutanamid [German] [ACD/IUPAC Name]
2,2-Dichloro-N,N-diethyl-3-oxobutanamide [ACD/IUPAC Name]
2,2-Dichloro-N,N-diéthyl-3-oxobutanamide [French] [ACD/IUPAC Name]
240-744-5 [EINECS]
Butanamide, 2,2-dichloro-N,N-diethyl-3-oxo- [ACD/Index Name]
[50433-06-2] [RN]
2,2-dichloro-N,N-diethyl-3-oxobutyramide
50433-06-2 [RN]
a,a-dichloroacetoacetic acid diethylamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 259.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.7±27.3 °C
Index of Refraction: 1.480
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.93
ACD/KOC (pH 5.5): 229.27
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.93
ACD/KOC (pH 7.4): 229.27
Polar Surface Area: 37 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 184.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000863  (Modified Grain method)
    Subcooled liquid VP: 0.00304 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):  471.9
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4502
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0643  (months      )
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6740
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 11.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0478 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.49
      Log Koc:  1.439 

 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 = 0.950 (BCF = 8.92)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+008  hours   (4.626E+006 days)
    Half-Life from Model Lake : 1.211E+009  hours   (5.046E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       5.33e-005       11.1         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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