ChemSpider 2D Image | 1,2,5-Hexatriene | C6H8

1,2,5-Hexatriene

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID128365

More details:

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

1,2,5-Hexatrien [German] [ACD/IUPAC Name]
1,2,5-Hexatriene [ACD/Index Name] [ACD/IUPAC Name]
1,2,5-Hexatriène [French] [ACD/IUPAC Name]
116377-11-8 [RN]
3642-18-0 [RN]
HEXA-1,2,5-TRIENE

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

Density: 0.7±0.1 g/cm3
Boiling Point: 73.9±10.0 °C at 760 mmHg
Vapour Pressure: 122.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±0.8 kJ/mol
Flash Point: -19.0±13.8 °C
Index of Refraction: 1.417
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.65
ACD/KOC (pH 5.5): 527.89
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.65
ACD/KOC (pH 7.4): 527.89
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 10.1±3.0 dyne/cm
Molar Volume: 116.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  69.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  124.8
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4209
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5163
     BioHC Half-Life (days)     :   3.2835

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.88E+004 Pa (141 mm Hg)
  Log Koa (Koawin est  ): 2.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-010 
       Octanol/air (Koa) model:  3.85E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-009 
       Mackay model           :  1.28E-008 
       Octanol/air (Koa) model:  3.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2340 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 =     1.297500 E-17 cm3/molecule-sec
      Half-Life =     0.883 Days (at 7E11 mol/cm3)
      Half-Life =     21.198 Hrs
   Fraction sorbed to airborne particulates (phi): 9.26E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.68
      Log Koc:  1.797 

 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 = 1.539 (BCF = 34.59)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9176  hours   (55.05 min)
    Half-Life from Model Lake :      85.07  hours   (3.545 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.03  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:               95.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.63            3.65         1000       
   Water     85              360          1000       
   Soil      8.16            720          1000       
   Sediment  1.2             3.24e+003    0          
     Persistence Time: 72.4 hr

Click to predict properties on the Chemicalize site


Advertisement