ChemSpider 2D Image | 2,3-Hexadiene | C6H10

2,3-Hexadiene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID120152

More details:

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

2,3-Hexadien [German] [ACD/IUPAC Name]
2,3-Hexadiene [ACD/Index Name] [ACD/IUPAC Name]
2,3-Hexadiène [French] [ACD/IUPAC Name]
4-hexadiene
592-49-4 [RN]
hexa-2,3-diene

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

Density: 0.7±0.1 g/cm3
Boiling Point: 68.0±0.0 °C at 760 mmHg
Vapour Pressure: 154.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.7±0.8 kJ/mol
Flash Point: -17.7±13.0 °C
Index of Refraction: 1.413
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.91
ACD/KOC (pH 5.5): 912.49
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.91
ACD/KOC (pH 7.4): 912.49
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 10.6±3.0 dyne/cm
Molar Volume: 119.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  92.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110.4
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  0.915  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5304
   Biowin6 (MITI Non-Linear Model):   0.6636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3491
     BioHC Half-Life (days)     :   2.2342

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19E+004 Pa (89.2 mm Hg)
  Log Koa (Koawin est  ): 2.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-010 
       Octanol/air (Koa) model:  2.79E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.11E-009 
       Mackay model           :  2.02E-008 
       Octanol/air (Koa) model:  2.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2373 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 1.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.583 (BCF = 38.32)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.201 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9275  hours   (55.65 min)
    Half-Life from Model Lake :      86.12  hours   (3.588 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.75  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:               96.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.24            4            1000       
   Water     86.1            360          1000       
   Soil      6.26            720          1000       
   Sediment  1.36            3.24e+003    0          
     Persistence Time: 71.4 hr

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