ChemSpider 2D Image | 1-Ethynylcyclopentene | C7H8


  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID253366

More details:

Featured data source

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

1-Ethinylcyclopenten [German] [ACD/IUPAC Name]
1-Ethynylcyclopentene [ACD/IUPAC Name]
1-Éthynylcyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 1-ethynyl- [ACD/Index Name]
1610-13-5 [RN]
1615-70-9 [RN]

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

NSC147136 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 106.1±10.0 °C at 760 mmHg
Vapour Pressure: 33.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±0.8 kJ/mol
Flash Point: 3.1±13.1 °C
Index of Refraction: 1.491
Molar Refractivity: 29.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.37
ACD/KOC (pH 5.5): 381.60
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.37
ACD/KOC (pH 7.4): 381.60
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 103.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.4
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  843.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  0.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5034
   Biowin6 (MITI Non-Linear Model):   0.6465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4025
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7494
     BioHC Half-Life (days)     :   5.6160

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 2.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  1.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  9.49E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2948 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 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): 7.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.407 (BCF = 25.52)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0278 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9997  hours   (59.98 min)
    Half-Life from Model Lake :      91.39  hours   (3.808 days)

 Removal In Wastewater Treatment:
    Total removal:              91.60  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               89.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             1.35         1000       
   Water     76.7            360          1000       
   Soil      20.6            720          1000       
   Sediment  0.8             3.24e+003    0          
     Persistence Time: 80.6 hr


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