ChemSpider 2D Image | 1-[(4R)-5,5-Dimethyl-3-{[(1S,2R,3S,4R)-3-methylbicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-2-oxo-1,3-oxazolidin-4-yl]-1,2,3,4,5-cyclopentanepentayl | C19H22NO3

1-[(4R)-5,5-Dimethyl-3-{[(1S,2R,3S,4R)-3-methylbicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-2-oxo-1,3-oxazolidin-4-yl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC19H22NO3
  • Average mass312.383 Da
  • Monoisotopic mass312.159973 Da
  • ChemSpider ID9434070

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[(4R)-5,5-dimethyl-3-[[(1S,2R,3S,4R)-3-methylbicyclo[2.2.1]hept-5-en-2-yl]carbonyl]-2-oxo-4-oxazolidinyl]- [ACD/Index Name]
1-[(4R)-5,5-Dimethyl-3-{[(1S,2R,3S,4R)-3-methylbicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-2-oxo-1,3-oxazolidin-4-yl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[(4R)-5,5-Diméthyl-3-{[(1S,2R,3S,4R)-3-méthylbicyclo[2.2.1]hept-5-én-2-yl]carbonyl}-2-oxo-1,3-oxazolidin-4-yl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-[(4R)-5,5-Dimethyl-3-{[(1S,2R,3S,4R)-3-methylbicyclo[2.2.1]hept-5-en-2-yl]carbonyl}-2-oxo-1,3-oxazolidin-4-yl]-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  0.3816
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -4.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0223
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2473
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 9.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.0815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1888 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+004
      Log Koc:  4.458 

 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 = 3.272 (BCF = 1870)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1334  hours   (55.58 days)
    Half-Life from Model Lake :  1.47E+004  hours   (612.6 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          0.941        1000       
   Water     10.1            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  32.7            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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