ChemSpider 2D Image | 1-Ethynyl-1-methylcyclopropane | C6H8

1-Ethynyl-1-methylcyclopropane

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID10210061

More details:

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

1-Ethinyl-1-methylcyclopropan [German] [ACD/IUPAC Name]
1-Ethynyl-1-methylcyclopropane [ACD/IUPAC Name]
1-Éthynyl-1-méthylcyclopropane [French] [ACD/IUPAC Name]
2809-75-8 [RN]
Cyclopropane, 1-ethynyl-1-methyl- [ACD/Index Name]
MFCD27948672

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

Density: 0.9±0.1 g/cm3
Boiling Point: 47.9±7.0 °C at 760 mmHg
Vapour Pressure: 330.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.0±0.8 kJ/mol
Flash Point: -33.1±12.3 °C
Index of Refraction: 1.458
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: 1.90
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.76
ACD/KOC (pH 5.5): 261.84
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 261.84
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 28.4±5.0 dyne/cm
Molar Volume: 93.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  418.1
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1063.8 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]:  3.404E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -0.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.5368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.7510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2449
     BioHC Half-Life (days)     :  17.5764

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E+004 Pa (132 mm Hg)
  Log Koa (Koawin est  ): 2.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-010 
       Octanol/air (Koa) model:  7.05E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-009 
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  5.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2238 E-12 cm3/molecule-sec
      Half-Life =     1.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.768 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): 9.9E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.5
      Log Koc:  2.095 

 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 = 1.066 (BCF = 11.63)
       log Kow used: 2.29 (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:     0.95  percent
    Total to Air:               85.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.1            35.4         1000       
   Water     61.5            360          1000       
   Soil      11.1            720          1000       
   Sediment  0.312           3.24e+003    0          
     Persistence Time: 101 hr

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