ChemSpider 2D Image | 1-Ethynylcyclohexene | C8H10

1-Ethynylcyclohexene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID71459

More details:



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

1-Ethinylcyclohexen [German] [ACD/IUPAC Name]
1-Ethynylcyclohexene [ACD/IUPAC Name]
1-Éthynylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1-ethynyl- [ACD/Index Name]
1-(1-Ethynyl)-1-cyclohexene
1-Cyclohexene, 1-ethynyl-
1-ethynylcyclohex-1-ene
1-ETHYNYL-CYCLOHEXENE
931-49-7 [RN]
99106-55-5 [RN]
More...

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

316571_ALDRICH [DBID]
MFCD00001568 [DBID]
ZERO/008039 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 149.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.0±0.8 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 34.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.32
ACD/KOC (pH 5.5): 685.57
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.32
ACD/KOC (pH 7.4): 685.57
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 120.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  0.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4814
   Biowin6 (MITI Non-Linear Model):   0.6071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2825
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8382
     BioHC Half-Life (days)     :   6.8897

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  764 Pa (5.73 mm Hg)
  Log Koa (Koawin est  ): 3.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-009 
       Octanol/air (Koa) model:  2.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-007 
       Mackay model           :  3.14E-007 
       Octanol/air (Koa) model:  2.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0437 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 2.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.785 (BCF = 60.97)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.0369 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.068  hours
    Half-Life from Model Lake :      98.05  hours   (4.085 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.28  percent
    Total to Air:               89.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            1.33         1000       
   Water     62.2            360          1000       
   Soil      34.7            720          1000       
   Sediment  1.61            3.24e+003    0          
     Persistence Time: 99.2 hr




                    

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