ChemSpider 2D Image | 1-{[(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-1,2,3,4,5-cyclopentanepentayl | C12H16NO3

1-{[(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC12H16NO3
  • Average mass222.260 Da
  • Monoisotopic mass222.113022 Da
  • ChemSpider ID9039297

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[[[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino]carbonyl]- [ACD/Index Name]
1-{[(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-{[(2S)-1-Méthoxy-3-méthyl-1-oxo-2-butanyl]carbamoyl}-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-{[(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  254.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15920 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -6.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4975
   Biowin6 (MITI Non-Linear Model):   0.4928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5710
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 9.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.000453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4236 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.9
      Log Koc:  2.398 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+005  hours   (9834 days)
    Half-Life from Model Lake : 2.575E+006  hours   (1.073E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0644          12.6         1000       
   Water     19.4            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 722 hr

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