ChemSpider 2D Image | 3-Methyl-1-heptyn-3-ol | C8H14O

3-Methyl-1-heptyn-3-ol

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID3171511

More details:

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

17356-17-1 [RN]
1-Heptyn-3-ol, 3-methyl- [ACD/Index Name]
3-Methyl-1-heptin-3-ol [German] [ACD/IUPAC Name]
3-Methyl-1-heptyn-3-ol [ACD/IUPAC Name]
3-Méthyl-1-heptyn-3-ol [French] [ACD/IUPAC Name]
MFCD00046606 [MDL number]
1-Heptyn-3-ol,3-methyl-
3-methylhept-1-yn-3-ol
3-Methyl-hept-1-yn-3-ol
3-METHYLHEPT-1-YN-3-OL|3-METHYLHEPT-1-YN-3-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005532 [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: 153.4±8.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±6.0 kJ/mol
    Flash Point: 47.5±8.2 °C
    Index of Refraction: 1.454
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.88
    ACD/KOC (pH 5.5): 204.65
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.88
    ACD/KOC (pH 7.4): 204.65
    Polar Surface Area: 20 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 141.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.406  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7020
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3586.8 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 :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.604E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6120
   Biowin2 (Non-Linear Model)     :   0.7920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5534
   Biowin6 (MITI Non-Linear Model):   0.6477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1030
 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):  48.1 Pa (0.361 mm Hg)
  Log Koa (Koawin est  ): 5.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-008 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-006 
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  1.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7515 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.701 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): 3.62E-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 = 0.780 (BCF = 6.032)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      272.9  hours   (11.37 days)
    Half-Life from Model Lake :       3072  hours   (128 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            17.4         1000       
   Water     32.4            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 417 hr

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