ChemSpider 2D Image | 3-Ethynylbicyclo[4.2.0]octa-1,3,5-triene | C10H8

3-Ethynylbicyclo[4.2.0]octa-1,3,5-triene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID9172252

More details:

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

3-Ethinylbicyclo[4.2.0]octa-1,3,5-trien [German] [ACD/IUPAC Name]
3-Ethynylbicyclo[4.2.0]octa-1,3,5-triene [ACD/IUPAC Name]
3-Éthynylbicyclo[4.2.0]octa-1,3,5-triène [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene, 3-ethynyl- [ACD/Index Name]
[144597-22-8] [RN]
144597-22-8 [RN]
3-Ethynylbicyclo[4.2.0]octa-1(6),2,4-triene
3-ETHYNYL-BICYCLO[4.2.0]OCTA-1(6),2,4-TRIENE
4-Ethynylbenzocyclobutene
4-ethynylbicyclo[4.2.0]octa-1(6),2,4-triene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 209.9±29.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 42.8±0.8 kJ/mol
    Flash Point: 68.1±18.4 °C
    Index of Refraction: 1.594
    Molar Refractivity: 41.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.46
    ACD/KOC (pH 5.5): 761.28
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.46
    ACD/KOC (pH 7.4): 761.28
    Polar Surface Area: 0 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 43.3±5.0 dyne/cm
    Molar Volume: 120.9±5.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.232  (Modified Grain method)
    Subcooled liquid VP: 0.256 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  159.2
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -1.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2441
   Biowin6 (MITI Non-Linear Model):   0.2567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3062
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6408
     BioHC Half-Life (days)     :  43.7274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.1 Pa (0.256 mm Hg)
  Log Koa (Koawin est  ): 4.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-008 
       Octanol/air (Koa) model:  1.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-006 
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7312 E-12 cm3/molecule-sec
      Half-Life =     0.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1690
      Log Koc:  3.228 

 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 = 1.796 (BCF = 62.57)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000635 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.199  hours
    Half-Life from Model Lake :      118.9  hours   (4.955 days)

 Removal In Wastewater Treatment:
    Total removal:              27.47  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.30  percent
    Total to Air:               20.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.32            23.2         1000       
   Water     18.8            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.496           3.24e+003    0          
     Persistence Time: 382 hr

    Click to predict properties on the Chemicalize site


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