ChemSpider 2D Image | (R)-4-Benzyl-3-(3-cyclopentyl-propionyl)-oxazolidin-2-one | C18H23NO3

(R)-4-Benzyl-3-(3-cyclopentyl-propionyl)-oxazolidin-2-one

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID2038762

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Benzyl-3-(3-cyclopentylpropanoyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(3-cyclopentylpropanoyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(3-cyclopentylpropanoyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(R)-4-Benzyl-3-(3-cyclopentyl-propionyl)-oxazolidin-2-one
289677-10-7 [RN]
2-Oxazolidinone, 3-(3-cyclopentyl-1-oxopropyl)-4-(phenylmethyl)-, (4R)- [ACD/Index Name]
(R)-3-(3-Cyclopentyl-1-oxopropyl)-(1-phenylmethyl)-2-oxazolidi none
(R)-3-(3-Cyclopentyl-1-oxopropyl)-(1-phenylmethyl)-2-oxazolidinone
(R)-4-Benzyl-3-(3-cyclopentylpropanoyl)oxazolidin-2-one
(R)-4-Benzyl-3-(3-cyclopentylpropionyl)oxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04254121 [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: 471.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.9±20.1 °C
Index of Refraction: 1.558
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.67
ACD/KOC (pH 5.5): 2241.69
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.67
ACD/KOC (pH 7.4): 2241.69
Polar Surface Area: 47 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 258.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  1.379
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7868
   Biowin2 (Non-Linear Model)     :   0.7512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0139
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 10.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.00492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1944 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.356E+004
      Log Koc:  4.372 

 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 = 2.854 (BCF = 714.3)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+004  hours   (832.1 days)
    Half-Life from Model Lake :  2.18E+005  hours   (9084 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.185           8.23         1000       
   Water     12.8            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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