ChemSpider 2D Image | 1,2,4,5-Hexatetraene | C6H6

1,2,4,5-Hexatetraene

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID124837

More details:






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

1,2,4,5-Hexatetraen [German] [ACD/IUPAC Name]
1,2,4,5-Hexatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Hexatétraène [French] [ACD/IUPAC Name]
29776-96-3 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 99.8±7.0 °C at 760 mmHg
Vapour Pressure: 43.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.5±0.8 kJ/mol
Flash Point: -7.7±13.0 °C
Index of Refraction: 1.422
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.37
ACD/KOC (pH 5.5): 400.61
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.37
ACD/KOC (pH 7.4): 400.61
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 4.3±3.0 dyne/cm
Molar Volume: 115.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  155.5
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.791E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  0.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.297
      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)    :   0.5169
   Biowin6 (MITI Non-Linear Model):   0.6087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E+004 Pa (130 mm Hg)
  Log Koa (Koawin est  ): 2.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-010 
       Octanol/air (Koa) model:  4.86E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-009 
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  3.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.8000 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.227 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1002.400024 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.646 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.37
      Log Koc:  1.421 

 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 = 1.456 (BCF = 28.59)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0779 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9085  hours   (54.51 min)
    Half-Life from Model Lake :      84.02  hours   (3.501 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.82  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:               95.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0445          0.0264       1000       
   Water     88.4            360          1000       
   Soil      10.5            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 69.6 hr




                    

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