ChemSpider 2D Image | 1-{[(2S)-2-(Methoxycarbonyl)-1-aziridinyl]methyl}-1,2,3,4,5-cyclopentanepentayl | C10H12NO2

1-{[(2S)-2-(Methoxycarbonyl)-1-aziridinyl]methyl}-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC10H12NO2
  • Average mass178.208 Da
  • Monoisotopic mass178.086807 Da
  • ChemSpider ID9337440

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[[(2S)-2-(methoxycarbonyl)-1-aziridinyl]methyl]- [ACD/Index Name]
1-{[(2S)-2-(Methoxycarbonyl)-1-aziridinyl]methyl}-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-{[(2S)-2-(Méthoxycarbonyl)-1-aziridinyl]méthyl}-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-{[(2S)-2-(Methoxycarbonyl)-1-aziridinyl]methyl}-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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Modified Grain method)
    Subcooled liquid VP: 0.0395 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):  2.055e+004
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6292
   Biowin2 (Non-Linear Model)     :   0.9058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.5534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6417
 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):  5.27 Pa (0.0395 mm Hg)
  Log Koa (Koawin est  ): 5.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-007 
       Octanol/air (Koa) model:  1.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-005 
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  1.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1808 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.9
      Log Koc:  2.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.580 (BCF = 3.806)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      571.6  hours   (23.82 days)
    Half-Life from Model Lake :       6349  hours   (264.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.693           11.1         1000       
   Water     38.1            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 708 hr

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