ChemSpider 2D Image | (5S)-5-(Chloroacetyl)-2-pyrrolidinone | C6H8ClNO2

(5S)-5-(Chloroacetyl)-2-pyrrolidinone

  • Molecular FormulaC6H8ClNO2
  • Average mass161.586 Da
  • Monoisotopic mass161.024353 Da
  • ChemSpider ID163648

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-5-(2-Chloroacétyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
(5S)-5-(Chloracetyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
(5S)-5-(Chloroacetyl)-2-pyrrolidinone [ACD/IUPAC Name]
2-Pyrrolidinone, 5-(2-chloroacetyl)-, (5S)- [ACD/Index Name]
(5S)-5-(2-chloroacetyl)pyrrolidin-2-one
(S)-5-(2-chloroacetyl)pyrrolidin-2-one
(S)-5-(CHLOROACETYL)-2-PYRROLIDINONE
2-PYRROLIDIN-1-YLNE,5-(CHLOROACETYL)-,(S)-
2-Pyrrolidinone, 5-(chloroacetyl)-, (S)-
2-Pyrrolidinone, 5-(chloroacetyl)-, (S)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 372.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.9±25.1 °C
Index of Refraction: 1.493
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.24
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.24
Polar Surface Area: 46 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 123.9±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000323 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):  1.608e+005
       log Kow used: -0.44 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -8.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7762
   Biowin2 (Non-Linear Model)     :   0.7502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5782
   Biowin6 (MITI Non-Linear Model):   0.4290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3129
 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):  0.0431 Pa (0.000323 mm Hg)
  Log Koa (Koawin est  ): 8.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-005 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00251 
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1056 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+007  hours   (4.56E+005 days)
    Half-Life from Model Lake : 1.194E+008  hours   (4.975E+006 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       0.000953        12.8         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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