Found 1 result

Search term: 4116-10-3 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-N-methyl-3-oxobutanamide | C5H8ClNO2

2-Chloro-N-methyl-3-oxobutanamide

  • Molecular FormulaC5H8ClNO2
  • Average mass149.576 Da
  • Monoisotopic mass149.024353 Da
  • ChemSpider ID18904

More details:

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

2-Chlor-N-methyl-3-oxobutanamid [German] [ACD/IUPAC Name]
2-Chloro-N-methyl-3-oxobutanamide [ACD/IUPAC Name]
2-Chloro-N-méthyl-3-oxobutanamide [French] [ACD/IUPAC Name]
4116-10-3 [RN]
Butanamide, 2-chloro-N-methyl-3-oxo- [ACD/Index Name]
223-907-5 [EINECS]
2-CHLORO-N-METHYL-3-OXO-BUTANAMIDE
2-chloro-N-methyl-3-oxobutyramide
2-Chloro-N-methylacetoacetamide
a-chloro-N-methyl-acetoacetamide
More...

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

BRN 2075916 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 284.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.6±24.6 °C
Index of Refraction: 1.448
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.80
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.45
Polar Surface Area: 46 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 125.9±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    Subcooled liquid VP: 0.00345 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):  1.325e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7819
   Biowin2 (Non-Linear Model)     :   0.7808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4628
   Biowin6 (MITI Non-Linear Model):   0.3158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4633
 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):  0.46 Pa (0.00345 mm Hg)
  Log Koa (Koawin est  ): 9.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  0.000542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5743 E-12 cm3/molecule-sec
      Half-Life =     1.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.13
      Log Koc:  0.616 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+008  hours   (5.126E+006 days)
    Half-Life from Model Lake : 1.342E+009  hours   (5.592E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.13e-005       39           1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

Click to predict properties on the Chemicalize site


Advertisement