ChemSpider 2D Image | Hexa-3-buten-1-ylbenzene | C30H42

Hexa-3-buten-1-ylbenzene

  • Molecular FormulaC30H42
  • Average mass402.655 Da
  • Monoisotopic mass402.328644 Da
  • ChemSpider ID9244622

More details:

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

Benzene, 1,2,3,4,5,6-hexa-3-buten-1-yl- [ACD/Index Name]
Hexa-3-buten-1-ylbenzene [ACD/IUPAC Name]
Hexa-3-butén-1-ylbenzène [French] [ACD/IUPAC Name]
Hexa-3-buten-1-ylbenzol [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 455.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.8±0.8 kJ/mol
Flash Point: 235.0±15.9 °C
Index of Refraction: 1.516
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.85
ACD/LogD (pH 5.5): 10.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7813800.50
ACD/LogD (pH 7.4): 10.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7813800.50
Polar Surface Area: 0 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 455.0±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) =  13.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-007 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):  1.297e-008
       log Kow used: 13.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0267e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-001  atm-m3/mole
   Group Method:   7.05E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.30  (KowWin est)
  Log Kaw used:  1.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.6799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8602  (months      )
   Biowin4 (Primary Survey Model) :   2.8556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4121
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0621
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7494
     BioHC Half-Life (days)     :  56.1562

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  0.439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6837 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.200000 E-17 cm3/molecule-sec
      Half-Life =     0.159 Days (at 7E11 mol/cm3)
      Half-Life =      3.820 Hrs
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.725E+008
      Log Koc:  8.435 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 13.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.214  hours
    Half-Life from Model Lake :      192.4  hours   (8.017 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00856         0.876        1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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