ChemSpider 2D Image | (4R)-4-Benzyl-3-(3-cyclopropylpropanoyl)-1,3-oxazolidin-2-one | C16H19NO3

(4R)-4-Benzyl-3-(3-cyclopropylpropanoyl)-1,3-oxazolidin-2-one

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID2038768

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-3-(3-Cyclopropyl-1-oxopropyl)-4-(phenylmethyl)-2-oxazolidinone
(4R)-4-Benzyl-3-(3-cyclopropylpropanoyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(3-cyclopropylpropanoyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(3-cyclopropylpropanoyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
289677-11-8 [RN]
2-Oxazolidinone, 3-(3-cyclopropyl-1-oxopropyl)-4-(phenylmethyl)-, (4R)- [ACD/Index Name]
3-(3-Cyclopropyl-1-oxopropyl)-4(R)-(1- phenylmethyl)-2-oxazolidinone
(R)-4-Benzyl-3-(3-cyclopropylpropanoyl)oxazolidin-2-one
(R)-4-Benzyl-3-(3-cyclopropylpropionyl)oxazolidin-2-one
(R)-4-Benzyl-3-(3-cyclopropyl-propionyl)-oxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04254141 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 446.4±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.8±20.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.15
    ACD/KOC (pH 5.5): 389.07
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.15
    ACD/KOC (pH 7.4): 389.07
    Polar Surface Area: 47 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 222.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 5.55E-007 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):  13.81
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -5.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.8181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0673
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2262
 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):  7.4E-005 Pa (5.55E-007 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.594 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3953 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6927
      Log Koc:  3.841 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.35E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.19            10.1         1000       
   Water     14.5            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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