ChemSpider 2D Image | MFCD03939073 | C12H24

MFCD03939073

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID148857

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

2,4,4,6,6-Pentamethyl-2-hepten [German] [ACD/IUPAC Name]
2,4,4,6,6-Pentamethyl-2-heptene [ACD/IUPAC Name]
2,4,4,6,6-Pentaméthyl-2-heptène [French] [ACD/IUPAC Name]
2,4,4,6,6-Pentamethylhept-2-ene
254-621-9 [EINECS]
2-Heptene, 2,4,4,6,6-pentamethyl- [ACD/Index Name]
39761-68-7 [RN]
7756-94-7 [RN]
MFCD03939073
TRIISOBUTYLENE, TECH.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1BM6W5KS4L [DBID]
MFCD00060236 [DBID]
UNII:1BM6W5KS4L [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 192.7±7.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 41.1±0.8 kJ/mol
    Flash Point: 47.1±14.8 °C
    Index of Refraction: 1.435
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4983.77
    ACD/KOC (pH 5.5): 15427.82
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 4983.77
    ACD/KOC (pH 7.4): 15427.82
    Polar Surface Area: 0 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 23.2±3.0 dyne/cm
    Molar Volume: 220.1±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1823
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  2.049  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.801
      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)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.2806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4369
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2204
     BioHC Half-Life (days)     :  16.6107

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  315 Pa (2.36 mm Hg)
  Log Koa (Koawin est  ): 3.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-009 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-007 
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  1.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4214 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.435 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 5.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2228
      Log Koc:  3.348 

 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 = 3.807 (BCF = 6416)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.74 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:              99.87  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    58.32  percent
    Total to Air:               41.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.62         1000       
   Water     6.59            900          1000       
   Soil      15.7            1.8e+003     1000       
   Sediment  77.6            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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