ChemSpider 2D Image | (S)-4-Benzyl-3-chloroacetyl-2-oxazolidinone | C12H12ClNO3

(S)-4-Benzyl-3-chloroacetyl-2-oxazolidinone

  • Molecular FormulaC12H12ClNO3
  • Average mass253.682 Da
  • Monoisotopic mass253.050568 Da
  • ChemSpider ID9054897

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Benzyl-3-(2-chloroacétyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(4S)-4-Benzyl-3-(chloracetyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S)-4-Benzyl-3-(chloroacetyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(N-Chloroacetyl)-(4S)-benzyl-2-oxazolidinone
(S)-4-Benzyl-3-(2-chloroacetyl)oxazolidin-2-one
(S)-4-Benzyl-3-chloroacetyl-2-oxazolidinone
104324-16-5 [RN]
2-Oxazolidinone, 3-(2-chloroacetyl)-4-(phenylmethyl)-, (4S)- [ACD/Index Name]
MFCD00269662 [MDL number]
(4S)-(+)-3-(chloroacetyl)-4-(phenylmethyl)-2-oxazolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

534943_ALDRICH [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: 416.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±24.0 °C
Index of Refraction: 1.577
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.27
ACD/KOC (pH 5.5): 233.34
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.27
ACD/KOC (pH 7.4): 233.34
Polar Surface Area: 47 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 188.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  187.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -6.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.4824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0255
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3861
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 8.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.000217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1908 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1081
      Log Koc:  3.034 

 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 = 1.175 (BCF = 14.96)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+005  hours   (5230 days)
    Half-Life from Model Lake : 1.369E+006  hours   (5.706E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.084           12.7         1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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