ChemSpider 2D Image | 3-Methyl-6-hepten-1-yn-3-ol | C8H12O

3-Methyl-6-hepten-1-yn-3-ol

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID126000

More details:

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

3-Methyl-6-hepten-1-in-3-ol [German] [ACD/IUPAC Name]
3-Methyl-6-hepten-1-yn-3-ol [ACD/IUPAC Name]
3-Méthyl-6-heptén-1-yn-3-ol [French] [ACD/IUPAC Name]
3-Methylhept-6-en-1-yn-3-ol
51193-99-8 [RN]
6-Hepten-1-yn-3-ol, 3-methyl- [ACD/Index Name]
[51193-99-8] [RN]
3-METHYL-6-HEPTNE-1-YN-3-OL
MFCD00048105

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

NSC30229 [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: 185.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.1±6.0 kJ/mol
Flash Point: 107.9±16.3 °C
Index of Refraction: 1.469
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.68
ACD/KOC (pH 5.5): 163.51
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.68
ACD/KOC (pH 7.4): 163.51
Polar Surface Area: 20 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 137.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.445  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9343
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3651.9 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 :   1.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.782E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5281
   Biowin6 (MITI Non-Linear Model):   0.5753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2537
 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):  52.8 Pa (0.396 mm Hg)
  Log Koa (Koawin est  ): 5.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-008 
       Octanol/air (Koa) model:  2.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-006 
       Mackay model           :  4.55E-006 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4711 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 3.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.75
      Log Koc:  1.296 

 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 = 0.675 (BCF = 4.736)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      361.6  hours   (15.07 days)
    Half-Life from Model Lake :       4038  hours   (168.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           5.06         1000       
   Water     35.6            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 729 hr

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