ChemSpider 2D Image | 2-Methyl-5-hexen-3-yn-2-ol | C7H10O

2-Methyl-5-hexen-3-yn-2-ol

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID12200

More details:

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

2-Methyl-5-hexen-3-in-2-ol [German] [ACD/IUPAC Name]
2-Methyl-5-hexen-3-yn-2-ol [ACD/IUPAC Name]
2-Méthyl-5-hexén-3-yn-2-ol [French] [ACD/IUPAC Name]
2-Methylhex-5-en-3-yn-2-ol
5-Hexen-3-yn-2-ol, 2-methyl- [ACD/Index Name]
690-94-8 [RN]
Dimethyl(vinyl)ethynylcarbinol
Dimethyl(vinylethynyl)carbinol
2-Hydroxy-2-methyl-5-hexen-3-yne
2-Methyl-5-hexen-3-in-2-ol
More...

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

BRN 1699499 [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: 159.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.2±6.0 kJ/mol
Flash Point: 59.9±15.6 °C
Index of Refraction: 1.474
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.11
ACD/KOC (pH 5.5): 182.26
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.11
ACD/KOC (pH 7.4): 182.26
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 120.0±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.961  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.466e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18333 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 :   8.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.649E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4714
   Biowin6 (MITI Non-Linear Model):   0.4673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1221
 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):  115 Pa (0.859 mm Hg)
  Log Koa (Koawin est  ): 5.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-008 
       Octanol/air (Koa) model:  1.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.46E-007 
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  1.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3136 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.943
      Log Koc:  0.998 

 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 = 0.341 (BCF = 2.191)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      738.8  hours   (30.78 days)
    Half-Life from Model Lake :       8147  hours   (339.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.329           4.28         1000       
   Water     44.4            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 639 hr

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