ChemSpider 2D Image | 1-(Acetoxymethyl)-1,2,3,4,5-cyclopentanepentayl | C8H9O2

1-(Acetoxymethyl)-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC8H9O2
  • Average mass137.156 Da
  • Monoisotopic mass137.060257 Da
  • ChemSpider ID9407807

More details:

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

1-(Acetoxymethyl)-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-(Acétoxyméthyl)-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-(Acetoxymethyl)-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclopentanepentayl, 1-[(acetyloxy)methyl]- [ACD/Index 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  453.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1852.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-004  atm-m3/mole
   Group Method:   8.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7740
   Biowin6 (MITI Non-Linear Model):   0.8940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5138
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  132 Pa (0.99 mm Hg)
  Log Koa (Koawin est  ): 4.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-008 
       Octanol/air (Koa) model:  8.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.21E-007 
       Mackay model           :  1.82E-006 
       Octanol/air (Koa) model:  6.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8081 E-12 cm3/molecule-sec
      Half-Life =     1.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.5
      Log Koc:  1.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.778E-002  L/mol-sec
  Kb Half-Life at pH 8:     118.354  days   
  Kb Half-Life at pH 7:       3.240  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.335 (BCF = 21.62)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9.26  hours
    Half-Life from Model Lake :        201  hours   (8.375 days)

 Removal In Wastewater Treatment:
    Total removal:               7.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.36  percent
    Total to Air:                4.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            32.9         1000       
   Water     23.8            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.209           3.24e+003    0          
     Persistence Time: 416 hr

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