ChemSpider 2D Image | (4-prop-1-enylidenecyclohexyl)benzene | C15H18

(4-prop-1-enylidenecyclohexyl)benzene

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID1039222

More details:

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

(4-prop-1-enylidenecyclohexyl)benzene
[4-(1-propenylidene)cyclohexyl]benzene
845258-84-6 [RN]
AC1LOBDZ
AGN-PC-0K2EBT
MolPort-002-799-640

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

AD-266/41884730 [DBID]
ZINC01020176 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 304.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±0.8 kJ/mol
    Flash Point: 135.8±10.9 °C
    Index of Refraction: 1.534
    Molar Refractivity: 66.1±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2400.16
    ACD/KOC (pH 5.5): 9144.74
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2400.16
    ACD/KOC (pH 7.4): 9144.74
    Polar Surface Area: 0 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 25.5±5.0 dyne/cm
    Molar Volume: 212.6±5.0 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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00197  (Modified Grain method)
    Subcooled liquid VP: 0.00309 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):  0.3245
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -0.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1374
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4724
     BioHC Half-Life (days)     :  29.6733

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.412 Pa (0.00309 mm Hg)
  Log Koa (Koawin est  ): 6.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-006 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000263 
       Mackay model           :  0.000582 
       Octanol/air (Koa) model:  2.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8207 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.119375 E-17 cm3/molecule-sec
      Half-Life =     0.278 Days (at 7E11 mol/cm3)
      Half-Life =      6.677 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.956E+004
      Log Koc:  4.291 

 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 = 3.933 (BCF = 8571)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.0198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.479  hours
    Half-Life from Model Lake :      134.2  hours   (5.592 days)

 Removal In Wastewater Treatment:
    Total removal:              94.19  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    83.14  percent
    Total to Air:               10.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0594          1.88         1000       
   Water     3.52            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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