ChemSpider 2D Image | 3-Ethynyl-1,1-dimethylcyclobutane | C8H12

3-Ethynyl-1,1-dimethylcyclobutane

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID127192

More details:

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

3-Ethinyl-1,1-dimethylcyclobutan [German] [ACD/IUPAC Name]
3-Ethynyl-1,1-dimethylcyclobutane [ACD/IUPAC Name]
3-Éthynyl-1,1-diméthylcyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 3-ethynyl-1,1-dimethyl- [ACD/Index Name]
66438-88-8 [RN]
Cyclobutane,3-ethynyl-1,1-dimethyl

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

Density: 0.8±0.1 g/cm3
Boiling Point: 100.8±7.0 °C at 760 mmHg
Vapour Pressure: 41.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.6±0.8 kJ/mol
Flash Point: 1.6±12.3 °C
Index of Refraction: 1.457
Molar Refractivity: 34.8±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): 2.78
ACD/BCF (pH 5.5): 76.53
ACD/KOC (pH 5.5): 776.37
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.53
ACD/KOC (pH 7.4): 776.37
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 28.2±5.0 dyne/cm
Molar Volume: 127.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.08
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.566E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5121
   Biowin2 (Non-Linear Model)     :   0.4376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.5459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1421
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1753
     BioHC Half-Life (days)     :  14.9715

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.89E+003 Pa (21.7 mm Hg)
  Log Koa (Koawin est  ): 3.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-009 
       Octanol/air (Koa) model:  3.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-008 
       Mackay model           :  8.29E-008 
       Octanol/air (Koa) model:  2.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9477 E-12 cm3/molecule-sec
      Half-Life =     1.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.345 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): 6.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.8
      Log Koc:  2.558 

 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 = 1.765 (BCF = 58.24)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.0292 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      99.02  hours   (4.126 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:               87.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.5            28.6         1000       
   Water     52.8            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 149 hr

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