ChemSpider 2D Image | 3,4-Diphenyl-2-cyclopenten-1-one | C17H14O

3,4-Diphenyl-2-cyclopenten-1-one

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID226771

More details:






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

2-Cyclopenten-1-one, 3,4-diphenyl- [ACD/Index Name]
3,4-Diphenyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3,4-Diphenyl-2-cyclopenten-1-one [ACD/IUPAC Name]
3,4-Diphényl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
24771-62-8 [RN]
24935-08-8 [RN]
3,4-diphenylcyclopent-2-en-1-one

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

NCIOpen2_005128 [DBID]
NSC87334 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 139.4±18.7 °C
Index of Refraction: 1.617
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 609.12
ACD/KOC (pH 5.5): 3426.83
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 609.12
ACD/KOC (pH 7.4): 3426.83
Polar Surface Area: 17 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 204.9±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.48E-005 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):  8.973
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50376 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 :   6.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3486
 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):  0.00731 Pa (5.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.0866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0628 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 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): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 2.462 (BCF = 289.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+004  hours   (571.9 days)
    Half-Life from Model Lake : 1.499E+005  hours   (6244 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0454          1.18         1000       
   Water     16.2            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4.95            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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