ChemSpider 2D Image | (4E)-4-Hexen-1-yn-3-ol | C6H8O

(4E)-4-Hexen-1-yn-3-ol

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID4872788
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Hexen-1-in-3-ol [German] [ACD/IUPAC Name]
(4E)-4-Hexen-1-yn-3-ol [ACD/IUPAC Name]
(4E)-4-Hexén-1-yn-3-ol [French] [ACD/IUPAC Name]
4-Hexen-1-yn-3-ol, (4E)- [ACD/Index Name]
(E)-hex-4-en-1-yn-3-ol
10138-60-0 [RN]
4-Hexen-1-yn-3-ol [ACD/Index Name] [ACD/IUPAC Name]
4-Hexene-1-yne-3-ol
59095-52-2 [RN]
Ethynylmethylvinylcarbinol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.8±6.0 kJ/mol
Flash Point: 46.4±14.1 °C
Index of Refraction: 1.480
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 61.92
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.92
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 102.8±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.657e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48805 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 :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8605
   Biowin2 (Non-Linear Model)     :   0.9406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5494
   Biowin6 (MITI Non-Linear Model):   0.6751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  2.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  2.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4660 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.0660 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.644 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.003000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.003000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.115 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      475.4  hours   (19.81 days)
    Half-Life from Model Lake :       5269  hours   (219.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           1.34         1000       
   Water     45.9            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 344 hr




                    

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