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ChemSpider 2D Image | 3-Methyl-1,2,4,5-hexatetraene | C7H8

3-Methyl-1,2,4,5-hexatetraene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID126558

More details:

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

1,2,4,5-Hexatetraene, 3-methyl- [ACD/Index Name]
3-Methyl-1,2,4,5-hexatetraen [German] [ACD/IUPAC Name]
3-Methyl-1,2,4,5-hexatetraene [ACD/IUPAC Name]
3-Méthyl-1,2,4,5-hexatétraène [French] [ACD/IUPAC Name]
57212-57-4 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 124.6±7.0 °C at 760 mmHg
Vapour Pressure: 15.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 9.1±13.0 °C
Index of Refraction: 1.427
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.83
ACD/KOC (pH 5.5): 562.86
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.83
ACD/KOC (pH 7.4): 562.86
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 5.6±3.0 dyne/cm
Molar Volume: 131.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  65.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.42
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  0.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.5069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3597
     BioHC Half-Life (days)     :   2.2892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.39E+003 Pa (62.9 mm Hg)
  Log Koa (Koawin est  ): 2.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-010 
       Octanol/air (Koa) model:  1.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-008 
       Mackay model           :  2.86E-008 
       Octanol/air (Koa) model:  8.81E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.9360 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.852 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): 2.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.71
      Log Koc:  1.631 

 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 = 1.878 (BCF = 75.44)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9841  hours   (59.05 min)
    Half-Life from Model Lake :      91.22  hours   (3.801 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.99  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.20  percent
    Total to Air:               92.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.039           0.0263       1000       
   Water     78.3            360          1000       
   Soil      19              720          1000       
   Sediment  2.57            3.24e+003    0          
     Persistence Time: 78.5 hr

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