ChemSpider 2D Image | 3-Methyl-1,4-pentadiyn-3-ol | C6H6O

3-Methyl-1,4-pentadiyn-3-ol

  • Molecular FormulaC6H6O
  • Average mass94.111 Da
  • Monoisotopic mass94.041862 Da
  • ChemSpider ID10004012

More details:

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

1,4-Pentadiyn-3-ol, 3-methyl- [ACD/Index Name]
3-Methyl-1,4-pentadiin-3-ol [German] [ACD/IUPAC Name]
3-Methyl-1,4-pentadiyn-3-ol [ACD/IUPAC Name]
3-Méthyl-1,4-pentadiyn-3-ol [French] [ACD/IUPAC Name]
76783-21-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 144.1±25.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.4±6.0 kJ/mol
Flash Point: 52.6±16.2 °C
Index of Refraction: 1.495
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 47.99
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 47.99
Polar Surface Area: 20 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 92.7±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.82e+005
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62197 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 :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5188
   Biowin2 (Non-Linear Model)     :   0.4873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5002
   Biowin6 (MITI Non-Linear Model):   0.5565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  376 Pa (2.82 mm Hg)
  Log Koa (Koawin est  ): 5.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-009 
       Octanol/air (Koa) model:  5.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-007 
       Mackay model           :  6.38E-007 
       Octanol/air (Koa) model:  4.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6568 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806
      Log Koc:  0.764 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3342  hours   (139.3 days)
    Half-Life from Model Lake : 3.654E+004  hours   (1522 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            17.4         1000       
   Water     44.1            360          1000       
   Soil      54.4            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 400 hr

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