ChemSpider 2D Image | Acetamide, 2-chloro-N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-, (S)- | C9H13ClN2O4

Acetamide, 2-chloro-N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-, (S)-

  • Molecular FormulaC9H13ClN2O4
  • Average mass248.663 Da
  • Monoisotopic mass248.056381 Da
  • ChemSpider ID166669

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Chlor-N-{4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl}acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-{4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-{4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl}acétamide [French] [ACD/IUPAC Name]
71595-20-5 [RN]
Acetamide, 2-chloro-N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-, (S)-
Acetamide, 2-chloro-N-[4-[(4S)-2,5-dioxo-4-oxazolidinyl]butyl]- [ACD/Index Name]
Acetamide, 2-chloro-N-(4-(2,5-dioxo-4-oxazolidinyl)butyl)-, (S)-
N(ε)-Chloroacetyllysine-N-carboxyanhydride

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.496
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.89
Polar Surface Area: 85 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 189.7±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  7479
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4886e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -8.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7279
   Biowin2 (Non-Linear Model)     :   0.5784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3596
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4230
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.000345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.0269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9662 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.89
      Log Koc:  1.396 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+007  hours   (5.682E+005 days)
    Half-Life from Model Lake : 1.488E+008  hours   (6.199E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00138         12.2         1000       
   Water     44              900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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