ChemSpider 2D Image | 1-(2-Oxo-2-phenylethyl)-1,2,3,4,5-cyclopentanepentayl | C13H11O

1-(2-Oxo-2-phenylethyl)-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC13H11O
  • Average mass183.226 Da
  • Monoisotopic mass183.080994 Da
  • ChemSpider ID9956345

More details:






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

1-(2-Oxo-2-phenylethyl)-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-(2-Oxo-2-phényléthyl)-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-(2-Oxo-2-phenylethyl)-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclopentanepentayl, 1-(2-oxo-2-phenylethyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00233  (Modified Grain method)
    Subcooled liquid VP: 0.00411 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):  21.51
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7928
   Biowin2 (Non-Linear Model)     :   0.8431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.4429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2294
 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):  0.548 Pa (0.00411 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000438 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5823 E-12 cm3/molecule-sec
      Half-Life =     0.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 1.496 (BCF = 31.35)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      96.13  hours   (4.006 days)
    Half-Life from Model Lake :       1164  hours   (48.49 days)

 Removal In Wastewater Treatment:
    Total removal:              27.69  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.05  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            18.9         1000       
   Water     23.3            360          1000       
   Soil      72.6            720          1000       
   Sediment  2.61            3.24e+003    0          
     Persistence Time: 478 hr




                    

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