ChemSpider 2D Image | 2,2,5,5-Tetramethylhex-3-ene | C10H20

2,2,5,5-Tetramethylhex-3-ene

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID4576138
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-2,2,5,5-Tetramethyl-3-hexen [German] [ACD/IUPAC Name]
(3E)-2,2,5,5-Tetramethyl-3-hexene [ACD/IUPAC Name]
(3E)-2,2,5,5-Tétraméthyl-3-hexène [French] [ACD/IUPAC Name]
(3E)-2,2,5,5-Tetramethylhex-3-ene
2,2,5,5-Tetramethylhex-3-ene
211-731-1 [EINECS]
3-Hexene, 2,2,5,5-tetramethyl- [ACD/Index Name]
3-Hexene, 2,2,5,5-tetramethyl-, (3E)- [ACD/Index Name]
3-Hexene, 2,2,5,5-tetramethyl-, (E)-
trans-1,2-di-tert-butylethylene
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 148.8±7.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.0±0.8 kJ/mol
Flash Point: 33.2±9.2 °C
Index of Refraction: 1.430
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1169.68
ACD/KOC (pH 5.5): 5466.65
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1169.68
ACD/KOC (pH 7.4): 5466.65
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 187.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.873
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  1.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3129
   Biowin2 (Non-Linear Model)     :   0.0809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4449
   Biowin6 (MITI Non-Linear Model):   0.3654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4569
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2442
     BioHC Half-Life (days)     :  17.5481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E+003 Pa (13 mm Hg)
  Log Koa (Koawin est  ): 3.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-009 
       Octanol/air (Koa) model:  3.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-008 
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  2.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4037 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.0037 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 3.008 (BCF = 1018)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.31 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    43.51  percent
    Total to Air:               56.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            4.41         1000       
   Water     32.1            900          1000       
   Soil      16.4            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 240 hr




                    

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