ChemSpider 2D Image | Ethynylcyclobutane | C6H8


  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID125937

More details:

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

50786-62-4 [RN]
Cyclobutane, ethynyl- [ACD/Index Name]
Ethinylcyclobutan [German] [ACD/IUPAC Name]
Ethynylcyclobutane [ACD/IUPAC Name]
Éthynylcyclobutane [French] [ACD/IUPAC Name]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 66.4±7.0 °C at 760 mmHg
    Vapour Pressure: 163.8±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 29.6±0.8 kJ/mol
    Flash Point: -21.9±12.3 °C
    Index of Refraction: 1.456
    Molar Refractivity: 25.6±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.65
    ACD/KOC (pH 5.5): 260.56
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.65
    ACD/KOC (pH 7.4): 260.56
    Polar Surface Area: 0 Å2
    Polarizability: 10.1±0.5 10-24cm3
    Surface Tension: 29.0±5.0 dyne/cm
    Molar Volume: 94.0±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) =  2.33
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  86.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -58.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  73.9  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  388.3
           log Kow used: 2.33 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1164.5 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.007E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.33  (KowWin est)
      Log Kaw used:  -0.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.498
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7094
       Biowin2 (Non-Linear Model)     :   0.8666
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5454
       Biowin6 (MITI Non-Linear Model):   0.6884
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5155
     Ready Biodegradability Prediction:   YES
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   0.7833
         BioHC Half-Life (days)     :   6.0713
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  9.49E+003 Pa (71.2 mm Hg)
      Log Koa (Koawin est  ): 2.498
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.16E-010 
           Octanol/air (Koa) model:  7.73E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.14E-008 
           Mackay model           :  2.53E-008 
           Octanol/air (Koa) model:  6.18E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.0088 E-12 cm3/molecule-sec
          Half-Life =     1.187 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.247 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): 1.83E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  152.2
          Log Koc:  2.182 
     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 = 1.094 (BCF = 12.43)
           log Kow used: 2.33 (estimated)
     Volatilization from Water:
        Henry LC:  0.0166 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      0.945  hours   (56.70 min)
        Half-Life from Model Lake :      85.37  hours   (3.557 days)
     Removal In Wastewater Treatment:
        Total removal:              86.68  percent
        Total biodegradation:        0.03  percent
        Total sludge adsorption:     1.00  percent
        Total to Air:               85.65  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       23.9            28.4         1000       
       Water     63.4            360          1000       
       Soil      12.3            720          1000       
       Sediment  0.341           3.24e+003    0          
         Persistence Time: 97.9 hr

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