ChemSpider 2D Image | 4-Biphenylyl(1-cyclohexen-1-yl)methanone | C19H18O

4-Biphenylyl(1-cyclohexen-1-yl)methanone

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID254819

More details:

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

4-Biphenylyl(1-cyclohexen-1-yl)methanon [German] [ACD/IUPAC Name]
4-Biphenylyl(1-cyclohexen-1-yl)methanone [ACD/IUPAC Name]
4-Biphénylyl(1-cyclohexén-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl-1-cyclohexen-1-yl- [ACD/Index Name]
94302-51-9 [RN]
957-75-5 [RN]
BIPHENYL-4-YL(CYCLOHEX-1-EN-1-YL)METHANONE

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

NSC150243 [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: 427.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 187.8±21.7 °C
Index of Refraction: 1.594
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2191.79
ACD/KOC (pH 5.5): 8569.20
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2191.79
ACD/KOC (pH 7.4): 8569.20
Polar Surface Area: 17 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 240.0±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-007  (Modified Grain method)
    Subcooled liquid VP: 9.47E-006 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):  0.319
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94037 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 :   7.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.835E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -4.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7576
   Biowin2 (Non-Linear Model)     :   0.6523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7501
 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):  0.00126 Pa (9.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0140 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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 = 2.789 (BCF = 615)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1253  hours   (52.2 days)
    Half-Life from Model Lake :  1.38E+004  hours   (575.1 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0521          2.31         1000       
   Water     6.3             900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  50.3            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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