ChemSpider 2D Image | 3-Hexynol | C6H10O

3-Hexynol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID59473

More details:






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

1002-28-4 [RN]
213-685-8 [EINECS]
3-Hexin-1-ol [German] [ACD/IUPAC Name]
3-Hexyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3-Hexyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
3-Hexynol
hex-3-yn-1-ol
MFCD00002957 [MDL number]
[1002-28-4]
1002-36-4 [RN]
More...

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

244430_ALDRICH [DBID]
AI3-37258 [DBID]
X07KYI4GTH [DBID]
ZINC02015917 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 158.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 63.3±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.29
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.29
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 108.4±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.648  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.338e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22087 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-007  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.658
      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)    :   0.7300
   Biowin6 (MITI Non-Linear Model):   0.8813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9672
 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):  76.9 Pa (0.577 mm Hg)
  Log Koa (Koawin est  ): 5.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-008 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  8.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4110 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.842 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): 2.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.311
      Log Koc:  0.920 

 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 = 0.153 (BCF = 1.422)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2602  hours   (108.4 days)
    Half-Life from Model Lake : 2.847E+004  hours   (1186 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.817           7.68         1000       
   Water     41.4            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 387 hr




                    

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