ChemSpider 2D Image | (1E,3E)-1,3,5-Hexatrien-1-ylbenzene | C12H12

(1E,3E)-1,3,5-Hexatrien-1-ylbenzene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID9270020
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,3E)-1,3,5-Hexatrien-1-ylbenzene [ACD/IUPAC Name]
(1E,3E)-1,3,5-Hexatrién-1-ylbenzène [French] [ACD/IUPAC Name]
(1E,3E)-1,3,5-Hexatrien-1-ylbenzol [German] [ACD/IUPAC Name]
Benzene, (1E,3E)-1,3,5-hexatrien-1-yl- [ACD/Index Name]
phenylhexatriene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 258.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.8 kJ/mol
Flash Point: 105.4±6.7 °C
Index of Refraction: 1.576
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 394.61
ACD/KOC (pH 5.5): 2511.55
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 394.61
ACD/KOC (pH 7.4): 2511.55
Polar Surface Area: 0 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 168.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0475  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.74
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-003  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.317E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -0.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.2343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5693
     BioHC Half-Life (days)     :   3.7090

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.07 Pa (0.0455 mm Hg)
  Log Koa (Koawin est  ): 5.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-007 
       Octanol/air (Koa) model:  3.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-005 
       Mackay model           :  3.96E-005 
       Octanol/air (Koa) model:  2.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8882 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 2.87E-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 = 2.711 (BCF = 513.6)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.643  hours
    Half-Life from Model Lake :      133.6  hours   (5.568 days)

 Removal In Wastewater Treatment:
    Total removal:              58.51  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    48.98  percent
    Total to Air:                9.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            1.08         1000       
   Water     16.3            360          1000       
   Soil      78.3            720          1000       
   Sediment  5.32            3.24e+003    0          
     Persistence Time: 438 hr




                    

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