ChemSpider 2D Image | 3,5,6,6-Tetramethyl-4-methylene-2-heptanol | C12H24O

3,5,6,6-Tetramethyl-4-methylene-2-heptanol

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID10660407

More details:

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

2-Heptanol, 3,5,6,6-tetramethyl-4-methylene- [ACD/Index Name]
3,5,6,6-Tetramethyl-4-methylen-2-heptanol [German] [ACD/IUPAC Name]
3,5,6,6-Tetramethyl-4-methylene-2-heptanol [ACD/IUPAC Name]
3,5,6,6-Tétraméthyl-4-méthylène-2-heptanol [French] [ACD/IUPAC Name]
3,5,6,6-Tetramethyl-4-methylene-2-heptanolato
3,5,6,6-TETRAMETHYL-4-METHYLIDENEHEPTAN-2-OL
81787-06-6 [RN]
Kohinool

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

Density: 0.8±0.1 g/cm3
Boiling Point: 239.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 80.5±15.0 °C
Index of Refraction: 1.445
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.68
ACD/KOC (pH 5.5): 2008.06
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.68
ACD/KOC (pH 7.4): 2008.06
Polar Surface Area: 20 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 220.2±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):  210.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.038  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.21
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.861E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.4467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2554
   Biowin6 (MITI Non-Linear Model):   0.1797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4874
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.6 Pa (0.0345 mm Hg)
  Log Koa (Koawin est  ): 6.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  0.00013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6678 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.4
      Log Koc:  2.122 

 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 = 2.656 (BCF = 452.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.77  hours
    Half-Life from Model Lake :      231.3  hours   (9.639 days)

 Removal In Wastewater Treatment:
    Total removal:              50.00  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.44  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            3.34         1000       
   Water     12.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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