ChemSpider 2D Image | 3-Methyl-1-hexen-5-yn-3-ol | C7H10O

3-Methyl-1-hexen-5-yn-3-ol

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID8416270

More details:

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

1-Hexen-5-yn-3-ol, 3-methyl- [ACD/Index Name]
3-Methyl-1-hexen-5-in-3-ol [German] [ACD/IUPAC Name]
3-Methyl-1-hexen-5-yn-3-ol [ACD/IUPAC Name]
3-Méthyl-1-hexén-5-yn-3-ol [French] [ACD/IUPAC Name]
1573-67-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.5±6.0 kJ/mol
Flash Point: 89.2±14.1 °C
Index of Refraction: 1.469
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.05
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.05
Polar Surface Area: 20 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 120.5±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.754e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.000E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.555
      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)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.5693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2277
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 5.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  8.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  7.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5060 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.422 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): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.71
      Log Koc:  1.030 

 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 = 0.297 (BCF = 1.983)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      452.9  hours   (18.87 days)
    Half-Life from Model Lake :       5029  hours   (209.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.504           6.55         1000       
   Water     45.2            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 628 hr

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