ChemSpider 2D Image | 1,2,3,4-Hexatetraene | C6H6

1,2,3,4-Hexatetraene

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID9990469

More details:






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

1,2,3,4-Hexatetraen [German] [ACD/IUPAC Name]
1,2,3,4-Hexatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4-Hexatétraène [French] [ACD/IUPAC Name]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 134.9±7.0 °C at 760 mmHg
Vapour Pressure: 9.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.8 kJ/mol
Flash Point: 9.6±13.0 °C
Index of Refraction: 1.412
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.61
ACD/KOC (pH 5.5): 421.54
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.61
ACD/KOC (pH 7.4): 421.54
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 1.7±3.0 dyne/cm
Molar Volume: 118.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.9
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  764.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.046E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  0.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4987
   Biowin6 (MITI Non-Linear Model):   0.5928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3730
     BioHC Half-Life (days)     :   2.3603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E+004 Pa (112 mm Hg)
  Log Koa (Koawin est  ): 2.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-010 
       Octanol/air (Koa) model:  4.2E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-009 
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  3.36E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1360 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.112500 E-17 cm3/molecule-sec
      Half-Life =    10.187 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.17E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.265 

 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 = 1.478 (BCF = 30.09)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0967 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9072  hours   (54.43 min)
    Half-Life from Model Lake :         84  hours   (3.5 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.42  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:               95.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             1.79         1000       
   Water     87              360          1000       
   Soil      9.08            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 70.8 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form