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ChemSpider 2D Image | 3-Hexynal | C6H8O

3-Hexynal

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID4481148

More details:

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

3-Hexinal [German] [ACD/IUPAC Name]
3-Hexynal [ACD/Index Name] [ACD/IUPAC Name]
3-Hexynal [French] [ACD/IUPAC Name]
Hex-3-ynal
89533-67-5 [RN]
912482-15-6 [RN]
MFCD12025195

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

Density: 0.9±0.1 g/cm3
Boiling Point: 140.6±23.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 36.7±17.6 °C
Index of Refraction: 1.432
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.45
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.45
Polar Surface Area: 17 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 108.2±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.426e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9368
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9311
 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):  525 Pa (3.94 mm Hg)
  Log Koa (Koawin est  ): 4.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-009 
       Octanol/air (Koa) model:  5.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-007 
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  4.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5617 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 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): 3.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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 = 0.134 (BCF = 1.361)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.82  hours   (1.868 days)
    Half-Life from Model Lake :      571.2  hours   (23.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.823           5.18         1000       
   Water     43.7            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 334 hr

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