ChemSpider 2D Image | 1-phenyl-5-hexene | C12H16

1-phenyl-5-hexene

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID452865

More details:

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

1588-44-9 [RN]
1-phenyl-5-hexene
5-Hexen-1-ylbenzene [ACD/IUPAC Name]
5-Hexén-1-ylbenzène [French] [ACD/IUPAC Name]
5-Hexen-1-ylbenzol [German] [ACD/IUPAC Name]
Benzene, 5-hexen-1-yl- [ACD/Index Name]
Benzene, 5-hexenyl-
Hex-5-en-1-ylbenzene
(HEX-5-EN-1-YL)BENZENE
6-Phenyl-1-hexene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 242.4±10.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±0.8 kJ/mol
    Flash Point: 94.9±7.6 °C
    Index of Refraction: 1.501
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1087.87
    ACD/KOC (pH 5.5): 5190.16
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1087.87
    ACD/KOC (pH 7.4): 5190.16
    Polar Surface Area: 0 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 183.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0857  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.833
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-002  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.739E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -0.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7922  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.4376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9724
     BioHC Half-Life (days)     :   9.3848

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.8 Pa (0.0807 mm Hg)
  Log Koa (Koawin est  ): 4.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-007 
       Octanol/air (Koa) model:  2.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  1.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2688 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :        121  hours   (5.04 days)

 Removal In Wastewater Treatment:
    Total removal:              89.97  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    54.60  percent
    Total to Air:               35.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           5.41         1000       
   Water     13.9            360          1000       
   Soil      73.6            720          1000       
   Sediment  11.7            3.24e+003    0          
     Persistence Time: 441 hr

    Click to predict properties on the Chemicalize site


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