ChemSpider 2D Image | 1-Cyclopentyl-3-(3-methoxyphenyl)-1-propanone | C15H20O2

1-Cyclopentyl-3-(3-methoxyphenyl)-1-propanone

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID10693536

More details:

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

1-Cyclopentyl-3-(3-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-Cyclopentyl-3-(3-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-Cyclopentyl-3-(3-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-cyclopentyl-3-(3-methoxyphenyl)- [ACD/Index Name]
1-cyclopentyl-3-(3-methoxyphenyl)propan-1-one
625445-49-0 [RN]
cyclopentyl 2-(3-methoxyphenyl)ethyl ketone
MFCD03843145 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 350.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 148.0±14.5 °C
Index of Refraction: 1.528
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.08
ACD/KOC (pH 5.5): 947.44
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.08
ACD/KOC (pH 7.4): 947.44
Polar Surface Area: 26 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 221.2±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  16.06
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   6.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.4004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3755
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 8.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  9.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.00733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7205 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1386
      Log Koc:  3.142 

 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 = 2.244 (BCF = 175.4)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1326  hours   (55.23 days)
    Half-Life from Model Lake : 1.459E+004  hours   (607.9 days)

 Removal In Wastewater Treatment:
    Total removal:              22.60  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           3.79         1000       
   Water     17.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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