ChemSpider 2D Image | 2-Methyl-5-hexen-3-ol | C7H14O

2-Methyl-5-hexen-3-ol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID125047

More details:

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

2-Methyl-5-hexen-3-ol [ACD/IUPAC Name]
2-Methyl-5-hexen-3-ol [German] [ACD/IUPAC Name]
2-Méthyl-5-hexén-3-ol [French] [ACD/IUPAC Name]
2-Methylhex-5-en-3-ol
32815-70-6 [RN]
5-Hexen-3-ol, 2-methyl- [ACD/Index Name]
Allyl isopropyl carbinol
MFCD00048326 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 149.5±9.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.0±6.0 kJ/mol
Flash Point: 53.1±8.6 °C
Index of Refraction: 1.432
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.05
ACD/KOC (pH 5.5): 218.84
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.05
ACD/KOC (pH 7.4): 218.84
Polar Surface Area: 20 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6280
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6729.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-005  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.091E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5010
   Biowin6 (MITI Non-Linear Model):   0.6428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2834
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  204 Pa (1.53 mm Hg)
  Log Koa (Koawin est  ): 5.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-008 
       Octanol/air (Koa) model:  3.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5822 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 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): 8.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.52
      Log Koc:  1.061 

 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 = 0.864 (BCF = 7.308)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.05  hours   (1.544 days)
    Half-Life from Model Lake :      493.8  hours   (20.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.633           4.96         1000       
   Water     31.3            360          1000       
   Soil      68              720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 397 hr

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