ChemSpider 2D Image | cis-2,2,7,7-Tetramethyl-4-octene | C12H24

cis-2,2,7,7-Tetramethyl-4-octene

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID4575974

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2,2,7,7-Tetramethyl-4-octen [German] [ACD/IUPAC Name]
(4Z)-2,2,7,7-Tetramethyl-4-octene [ACD/IUPAC Name]
(4Z)-2,2,7,7-Tétraméthyl-4-octène [French] [ACD/IUPAC Name]
4-Octene, 2,2,7,7-tetramethyl-, (4Z)- [ACD/Index Name]
cis-2,2,7,7-Tetramethyl-4-octene
4-OCTENE,2,2,7,7-TETRAMETHYL-, (Z)- (8CI,9CI)
5223-57-4 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 193.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.2±0.8 kJ/mol
Flash Point: 61.5±9.2 °C
Index of Refraction: 1.436
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5163.11
ACD/KOC (pH 5.5): 15823.21
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5163.11
ACD/KOC (pH 7.4): 15823.21
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 220.3±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2036
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E+000  atm-m3/mole
   Group Method:   5.11E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4603
   Biowin6 (MITI Non-Linear Model):   0.3768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4049
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3770
     BioHC Half-Life (days)     :  23.8249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 3.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  1.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  1.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7013 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.3013 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.907 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): 7.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2467
      Log Koc:  3.392 

 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 = 3.764 (BCF = 5808)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.32 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    58.10  percent
    Total to Air:               41.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           1.42         1000       
   Water     6.97            900          1000       
   Soil      17.1            1.8e+003     1000       
   Sediment  75.8            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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