ChemSpider 2D Image | 2,5-Dimethyl-3-hexene | C8H16

2,5-Dimethyl-3-hexene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID25625

More details:






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

2,5-Dimethyl-3-hexen [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-hexene [ACD/IUPAC Name]
2,5-Diméthyl-3-hexène [French] [ACD/IUPAC Name]
2,5-Dimethyl-trans-3-hexene
3-Hexene, 2,5-dimethyl- [ACD/Index Name]
15910-22-2 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 102.0±0.0 °C at 760 mmHg
Vapour Pressure: 39.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±0.8 kJ/mol
Flash Point: 8.4±9.2 °C
Index of Refraction: 1.418
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.14
ACD/KOC (pH 5.5): 2310.23
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.14
ACD/KOC (pH 7.4): 2310.23
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 21.2±3.0 dyne/cm
Molar Volume: 155.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.7  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  4.34E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.27
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.3146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6709
     BioHC Half-Life (days)     :   4.6874

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.79E+003 Pa (43.4 mm Hg)
  Log Koa (Koawin est  ): 2.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-010 
       Octanol/air (Koa) model:  6.55E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-008 
       Mackay model           :  4.15E-008 
       Octanol/air (Koa) model:  5.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9491 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.5491 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.106 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.746 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.69  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    14.80  percent
    Total to Air:               84.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74            2.65         1000       
   Water     76.7            360          1000       
   Soil      11.5            720          1000       
   Sediment  8.04            3.24e+003    0          
     Persistence Time: 80 hr




                    

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