ChemSpider 2D Image | 1-Octen-3-yne | C8H12

1-Octen-3-yne

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID123701

More details:

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

17679-92-4 [RN]
1-Octen-3-in [German] [ACD/IUPAC Name]
1-Octen-3-yne [ACD/Index Name] [ACD/IUPAC Name]
1-Octén-3-yne [French] [ACD/IUPAC Name]
1-Octene-3-yne
MFCD00048858
n-C4H9C.$.CCH=CH2
n-C4H9C.equiv.CCH=CH2
OCT-1-EN-3-YNE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.3±9.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.0±0.8 kJ/mol
Flash Point: 24.9±12.9 °C
Index of Refraction: 1.443
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.77
ACD/KOC (pH 5.5): 1447.69
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.77
ACD/KOC (pH 7.4): 1447.69
Polar Surface Area: 0 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 139.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.57
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  0.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8045
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2584  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.6891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2962
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5722
     BioHC Half-Life (days)     :   3.7340

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.23E+003 Pa (9.25 mm Hg)
  Log Koa (Koawin est  ): 3.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  5.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-008 
       Mackay model           :  1.95E-007 
       Octanol/air (Koa) model:  4.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0180 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.104 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): 1.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.932 (BCF = 85.54)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.0302 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      99.01  hours   (4.125 days)

 Removal In Wastewater Treatment:
    Total removal:              92.49  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.31  percent
    Total to Air:               86.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.66            4.1          1000       
   Water     45.9            208          1000       
   Soil      49.3            416          1000       
   Sediment  1.19            1.87e+003    0          
     Persistence Time: 107 hr

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