ChemSpider 2D Image | Benzoylcyclopentane | C12H14O

Benzoylcyclopentane

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID71780

More details:

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

226-548-2 [EINECS]
5422-88-8 [RN]
Benzoylcyclopentane
Cyclopentyl Phenyl Ketone
Cyclopentyl(phenyl)methanon [German] [ACD/IUPAC Name]
Cyclopentyl(phenyl)methanone [ACD/IUPAC Name]
Cyclopentyl(phényl)méthanone [French] [ACD/IUPAC Name]
cyclopentylphenyl-methanone
Cyclopentylphenylmethanone
Ketone, cyclopentyl phenyl
More...

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

9891K7W47P [DBID]
MFCD00001378 [DBID]
NSC 10749 [DBID]
NSC 401765 [DBID]
NSC10749 [DBID]
NSC401765 [DBID]
UNII:9891K7W47P [DBID]
UNII-9891K7W47P [DBID]
ZINC01712450 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 273.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 112.4±13.7 °C
Index of Refraction: 1.549
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.88
ACD/KOC (pH 5.5): 1207.70
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.88
ACD/KOC (pH 7.4): 1207.70
Polar Surface Area: 17 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 165.7±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00672  (Modified Grain method)
    Subcooled liquid VP: 0.00949 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):  66.16
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   7.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.8677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.4369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2554
 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):  1.27 Pa (0.00949 mm Hg)
  Log Koa (Koawin est  ): 6.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7299 E-12 cm3/molecule-sec
      Half-Life =     0.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.2
      Log Koc:  2.767 

 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 = 1.118 (BCF = 13.13)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      101.3  hours   (4.222 days)
    Half-Life from Model Lake :       1216  hours   (50.67 days)

 Removal In Wastewater Treatment:
    Total removal:              12.30  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.74  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            23.9         1000       
   Water     24              360          1000       
   Soil      73.2            720          1000       
   Sediment  0.963           3.24e+003    0          
     Persistence Time: 471 hr

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