ChemSpider 2D Image | 3,5-Diphenyl-1-pentene | C17H18

3,5-Diphenyl-1-pentene

  • Molecular FormulaC17H18
  • Average mass222.325 Da
  • Monoisotopic mass222.140854 Da
  • ChemSpider ID500840

More details:

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

1,1'-(1-Penten-3,5-diyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1-Pentene-3,5-diyl)dibenzene [ACD/IUPAC Name]
1,1'-(1-Pentène-3,5-diyl)dibenzène [French] [ACD/IUPAC Name]
3,5-Diphenyl-1-pentene
Benzene, 1,1'-(1-ethenyl-1,3-propanediyl)bis- [ACD/Index Name]
[1-(2-Phenylethyl)-2-propenyl]benzene

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1790 (estimated with error: 55) NIST Spectra mainlib_60938

    • Retention Index (Linear):

      1713.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 61141977; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.4±0.8 kJ/mol
Flash Point: 149.9±13.1 °C
Index of Refraction: 1.561
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3207.56
ACD/KOC (pH 5.5): 11254.19
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3207.56
ACD/KOC (pH 7.4): 11254.19
Polar Surface Area: 0 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 228.3±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00035  (Modified Grain method)
    Subcooled liquid VP: 0.000715 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):  0.2502
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.092E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -1.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0072
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1354
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5707
     BioHC Half-Life (days)     :  37.2109

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0953 Pa (0.000715 mm Hg)
  Log Koa (Koawin est  ): 7.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  5.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.000432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7191 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.152 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): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+005
      Log Koc:  5.089 

 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 = 3.922 (BCF = 8356)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.308  hours
    Half-Life from Model Lake :      150.2  hours   (6.259 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.68  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            4.94         1000       
   Water     3.63            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  53.4            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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