ChemSpider 2D Image | 5-Methyl-2-(3-methylbutyl)-1-hexanol | C12H26O

5-Methyl-2-(3-methylbutyl)-1-hexanol

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID9833146

More details:






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

1-Hexanol, 5-methyl-2-(3-methylbutyl)- [ACD/Index Name]
5-Methyl-2-(3-methylbutyl)-1-hexanol [ACD/IUPAC Name]
5-Methyl-2-(3-methylbutyl)-1-hexanol [German] [ACD/IUPAC Name]
5-Méthyl-2-(3-méthylbutyl)-1-hexanol [French] [ACD/IUPAC Name]
859973-06-1 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 232.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.6±6.0 kJ/mol
Flash Point: 98.3±8.6 °C
Index of Refraction: 1.437
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 533.61
ACD/KOC (pH 5.5): 3117.11
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 533.61
ACD/KOC (pH 7.4): 3117.11
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 225.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00541  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.61
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-005  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.8146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4156
   Biowin6 (MITI Non-Linear Model):   0.5191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2830
 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):  0.689 Pa (0.00517 mm Hg)
  Log Koa (Koawin est  ): 6.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-006 
       Octanol/air (Koa) model:  2.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  0.000177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8647 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.4
      Log Koc:  2.325 

 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 = 2.803 (BCF = 635.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.692  hours
    Half-Life from Model Lake :      220.2  hours   (9.175 days)

 Removal In Wastewater Treatment:
    Total removal:              59.78  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.41  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            13.6         1000       
   Water     18.8            360          1000       
   Soil      71.9            720          1000       
   Sediment  8.02            3.24e+003    0          
     Persistence Time: 481 hr




                    

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