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ChemSpider 2D Image | 3-Hexene, 2,2,5,5-tetramethyl-3,4-bis(1,1-dimethylethyl)- | C18H36

3-Hexene, 2,2,5,5-tetramethyl-3,4-bis(1,1-dimethylethyl)-

  • Molecular FormulaC18H36
  • Average mass252.478 Da
  • Monoisotopic mass252.281708 Da
  • ChemSpider ID19627020

More details:





Date of deprecation: 12:52, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Hexene, 2,2,5,5-tetramethyl-3,4-bis(1,1-dimethylethyl)-

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

Density: 0.8±0.0 g/cm3
Boiling Point: 292.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.0 kJ/mol
Flash Point: 130.1±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 85.0±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.38
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 862480.06
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 862480.06
Polar Surface Area: 0 Å2
Polarizability: 33.7±0.0 10-24cm3
Surface Tension: 24.3±0.0 dyne/cm
Molar Volume: 319.1±0.0 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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.077  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002815
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.087E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  2.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1084
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7927  (months      )
   Biowin4 (Primary Survey Model) :   2.8697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4557
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0253
     BioHC Half-Life (days)     : 105.9868

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.84 Pa (0.0738 mm Hg)
  Log Koa (Koawin est  ): 5.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0074 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.027E+004
      Log Koc:  4.605 

 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 = 2.571 (BCF = 372.5)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  17.7 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.622  hours
    Half-Life from Model Lake :      150.9  hours   (6.289 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.63  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    78.74  percent
    Total to Air:               17.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0246          2.26         1000       
   Water     1.43            1.44e+003    1000       
   Soil      28.3            2.88e+003    1000       
   Sediment  70.3            1.3e+004     0          
     Persistence Time: 4.57e+003 hr




                    

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