ChemSpider 2D Image | 3-Hexene, 2,2,5-trimethyl | C9H18

3-Hexene, 2,2,5-trimethyl

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID4509090

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-2,2,5-Trimethyl-3-hexen [German] [ACD/IUPAC Name]
(3E)-2,2,5-Trimethyl-3-hexene [ACD/IUPAC Name]
(3E)-2,2,5-Triméthyl-3-hexène [French] [ACD/IUPAC Name]
3-Hexene, 2,2,5-trimethyl
3-Hexene, 2,2,5-trimethyl-, (3E)- [ACD/Index Name]
70689-88-2 [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: 129.8±7.0 °C at 760 mmHg
Vapour Pressure: 12.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.2±0.8 kJ/mol
Flash Point: 21.1±9.2 °C
Index of Refraction: 1.425
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.70
ACD/KOC (pH 5.5): 3941.78
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.70
ACD/KOC (pH 7.4): 3941.78
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 171.1±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.203
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.045E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  1.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.3759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3679
   Biowin6 (MITI Non-Linear Model):   0.3395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9576
     BioHC Half-Life (days)     :   9.0694

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.17E+003 Pa (23.8 mm Hg)
  Log Koa (Koawin est  ): 2.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-010 
       Octanol/air (Koa) model:  1.39E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-008 
       Mackay model           :  7.56E-008 
       Octanol/air (Koa) model:  1.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1764 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.7764 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.2
      Log Koc:  2.706 

 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 = 2.659 (BCF = 455.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.99 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.147  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    28.67  percent
    Total to Air:               71.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            3.98         1000       
   Water     54.1            900          1000       
   Soil      13.2            1.8e+003     1000       
   Sediment  29.5            8.1e+003     0          
     Persistence Time: 144 hr

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