ChemSpider 2D Image | (4R)-4-Benzyl-3-(4-methylpentanoyl)-1,3-oxazolidin-2-one | C16H21NO3

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

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID2040250

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Benzyl-3-(4-methylpentanoyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(4-methylpentanoyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4R)-4-Benzyl-3-(4-méthylpentanoyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
163810-26-2 [RN]
2-Oxazolidinone, 3-(4-methyl-1-oxopentyl)-4-(phenylmethyl)-, (4R)- [ACD/Index Name]
3-(3'-Isopropyl-1-oxopropyl)-4(R)-(1-phenylmethyl)-2-oxazolidinone
(R)-4-Benzyl-3-(4-methylpentanoyl)oxazolidin-2-one
(R)-4-Benzyl-3-(4-methyl-pentanoyl)-oxazolidin-2-one
-2-oxazolidinone
3-(3`-isopropyl-1-oxopropyl)-4(r)-(1-phenylmethyl)-2-oxazolidinone
More...

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

ZINC04267302 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 424.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.7±20.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.87
    ACD/KOC (pH 5.5): 1031.76
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.87
    ACD/KOC (pH 7.4): 1031.76
    Polar Surface Area: 47 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 243.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  10.78
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7992
   Biowin2 (Non-Linear Model)     :   0.8138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1018
 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):  0.000123 Pa (9.25E-007 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9873 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5682
      Log Koc:  3.755 

 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 = 2.184 (BCF = 152.8)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+004  hours   (618.1 days)
    Half-Life from Model Lake :  1.62E+005  hours   (6749 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.214           9.17         1000       
   Water     15              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement