ChemSpider 2D Image | N,N-diethyl-2-chloroacetamide | C6H12ClNO

N,N-diethyl-2-chloroacetamide

  • Molecular FormulaC6H12ClNO
  • Average mass149.619 Da
  • Monoisotopic mass149.060745 Da
  • ChemSpider ID15963

More details:






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

N,N-diethyl-2-chloroacetamide
219-019-2 [EINECS]
2315-36-8 [RN]
2-Chlor-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-Chloro-N,N-diethylacetamide [ACD/IUPAC Name]
2-Chloro-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
AB5425000
Acetamide, 2-chloro-N,N-diethyl- [ACD/Index Name]
CDEA
α-Chloro-N,N-diethylacetamide
More...

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

MFCD00000928 [DBID]
250996_ALDRICH [DBID]
AI3-23570 [DBID]
BRN 0605866 [DBID]
Caswell No. 333G [DBID]
NSC 1726 [DBID]
NSC1726 [DBID]
TL 83 [DBID]
ZINC00156869 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 236.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 77.0±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.73
ACD/KOC (pH 5.5): 71.44
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 71.44
Polar Surface Area: 20 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 143.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0599  (Modified Grain method)
    BP  (exp database):  148-150 @ 55 mm Hg deg C
    Subcooled liquid VP: 0.0608 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):  9153
       log Kow used: 1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.55e+004 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40282 mg/L
    Wat Sol (Exper. database match) =  85500.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -5.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5438
   Biowin6 (MITI Non-Linear Model):   0.4453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1724
 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):  8.11 Pa (0.0608 mm Hg)
  Log Koa (Koawin est  ): 6.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-007 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-005 
       Mackay model           :  2.96E-005 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2596 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.19
      Log Koc:  1.827 

 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 = 0.130 (BCF = 1.348)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+004  hours   (890.8 days)
    Half-Life from Model Lake : 2.333E+005  hours   (9722 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.283           11           1000       
   Water     42.7            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 847 hr




                    

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