ChemSpider 2D Image | benzylidene cyclopentanone | C12H12O

benzylidene cyclopentanone

  • Molecular FormulaC12H12O
  • Average mass172.223 Da
  • Monoisotopic mass172.088821 Da
  • ChemSpider ID1267481

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Benzylidencyclopentanon [German] [ACD/IUPAC Name]
(2E)-2-Benzylidenecyclopentanone [ACD/IUPAC Name]
(2E)-2-Benzylidènecyclopentanone [French] [ACD/IUPAC Name]
benzylidene cyclopentanone
Cyclopentanone, 2-(phenylmethylene)-, (2E)- [ACD/Index Name]
(E)-2-benzylidene cyclopentanone
(E)-2-Benzylidenecyclopentanone
1921-90-0 [RN]
2-benzyl-idenecyclopentanone
5679-13-0 [RN]
More...

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

AIDS133570 [DBID]
AIDS-133570 [DBID]
NSC629623 [DBID]
ZINC01686621 [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: 314.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 126.0±13.2 °C
Index of Refraction: 1.621
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.90
ACD/KOC (pH 5.5): 1189.45
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.90
ACD/KOC (pH 7.4): 1189.45
Polar Surface Area: 17 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0014  (Modified Grain method)
    Subcooled liquid VP: 0.00325 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):  176.8
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.153 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.4319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2483
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 7.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  5.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.000409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1973 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 1.582 (BCF = 38.19)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2615  hours   (109 days)
    Half-Life from Model Lake : 2.864E+004  hours   (1193 days)

 Removal In Wastewater Treatment:
    Total removal:               5.38  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           1.21         1000       
   Water     25.5            360          1000       
   Soil      74              720          1000       
   Sediment  0.396           3.24e+003    0          
     Persistence Time: 459 hr

Click to predict properties on the Chemicalize site


Advertisement