ChemSpider 2D Image | 5-Hexyn-2-ol | C6H10O

5-Hexyn-2-ol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID9095697

More details:

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

23470-12-4 [RN]
5-Hexin-2-ol [German] [ACD/IUPAC Name]
5-Hexyn-2-ol [ACD/Index Name] [ACD/IUPAC Name]
5-Hexyn-2-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
hex-5-yn-2-ol
MFCD16091517

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 152.0±0.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±6.0 kJ/mol
    Flash Point: 72.7±12.1 °C
    Index of Refraction: 1.447
    Molar Refractivity: 29.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 75.50
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.95
    ACD/KOC (pH 7.4): 75.50
    Polar Surface Area: 20 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 109.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.599e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6299
   Biowin6 (MITI Non-Linear Model):   0.8138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7754
 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):  197 Pa (1.48 mm Hg)
  Log Koa (Koawin est  ): 5.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-008 
       Octanol/air (Koa) model:  4.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  3.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2208 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.044 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): 8.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.966
      Log Koc:  0.843 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      700.7  hours   (29.2 days)
    Half-Life from Model Lake :       7727  hours   (322 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            14.1         1000       
   Water     43.2            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 368 hr

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