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ChemSpider 2D Image | 2-Chloro-N-(2-hydroxyethyl)acetamide | C4H8ClNO2

2-Chloro-N-(2-hydroxyethyl)acetamide

  • Molecular FormulaC4H8ClNO2
  • Average mass137.565 Da
  • Monoisotopic mass137.024353 Da
  • ChemSpider ID72792

More details:

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

228-670-1 [EINECS]
2-Chlor-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
6320-16-7 [RN]
Acetamide, 2-chloro-N-(2-hydroxyethyl)- [ACD/Index Name]
Acetamide, 2-chloro-N- (2-hydroxyethyl)-
ACETAMIDE,2-CHLORO-N-(2-HYDROXYETHYL)-
Chloro-N-(2-hydroxyethyl)acetamide
MFCD08755996
More...

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

NSC 31813 [DBID]
NSC31813 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 176.5±23.7 °C
Index of Refraction: 1.471
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.97
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.97
Polar Surface Area: 49 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 109.4±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  7.304e+005
       log Kow used: -1.09 (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 :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9395
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7400
   Biowin6 (MITI Non-Linear Model):   0.7491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6372 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.562
      Log Koc:  0.194 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+009  hours   (6.813E+007 days)
    Half-Life from Model Lake : 1.784E+010  hours   (7.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.01e-005       17.5         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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