ChemSpider 2D Image | 3-Isobutyl-5-methyl-1-hexyn-3-ol | C11H20O

3-Isobutyl-5-methyl-1-hexyn-3-ol

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID5374021

More details:

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

10562-68-2 [RN]
3-Isobutyl-5-methyl-1-hexyn-3-ol
4-Ethinyl-2,6-dimethyl-4-heptanol [German] [ACD/IUPAC Name]
4-ETHYNYL-2,6-DIMETHYL-4-HEPTANOL [ACD/IUPAC Name]
4-Éthynyl-2,6-diméthyl-4-heptanol [French] [ACD/IUPAC Name]
4-Ethynyl-2,6-dimethylheptan-4-ol
4-Heptanol, 4-ethynyl-2,6-dimethyl- [ACD/Index Name]
MFCD00041605 [MDL number]
Ethynyl diisobutyl carbinol

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

ZINC02390338 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 198.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 74.6±8.2 °C
Index of Refraction: 1.456
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.98
ACD/KOC (pH 5.5): 1391.78
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.98
ACD/KOC (pH 7.4): 1391.78
Polar Surface Area: 20 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 192.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0463  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  340.6
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -3.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.2490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0962
 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):  5.57 Pa (0.0418 mm Hg)
  Log Koa (Koawin est  ): 6.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-007 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3126 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.78
      Log Koc:  1.972 

 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 = 1.802 (BCF = 63.35)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.3  hours   (5.636 days)
    Half-Life from Model Lake :       1585  hours   (66.02 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.31  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.49            12           1000       
   Water     18.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.739           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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