ChemSpider 2D Image | 2-cyclopropylpropene | C6H10

2-cyclopropylpropene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID70763

More details:






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

2-Cyclopropyl-1-propene
2-cyclopropylpropene
Cyclopropane, (1-methylethenyl)- [ACD/Index Name]
Isopropenylcyclopropan [German] [ACD/IUPAC Name]
Isopropenylcyclopropane [ACD/IUPAC Name]
Isopropénylcyclopropane [French] [ACD/IUPAC Name]
Prop-1-en-2-ylcyclopropane
Propene, 2-cyclopropyl-
(prop-1-en-2-yl)cyclopropane
1-Methylethenylcyclopropane
More...

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

NSC 5216 [DBID]
NSC5216 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      587 (estimated with error: 39) NIST Spectra mainlib_445, replib_34623, replib_118860
      615 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 4663223; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      616 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 4663223; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      617 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 4663223; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      619 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 4663223; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 67.2±7.0 °C at 760 mmHg
Vapour Pressure: 158.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±0.8 kJ/mol
Flash Point: -23.0±13.0 °C
Index of Refraction: 1.463
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.51
ACD/KOC (pH 5.5): 568.45
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.51
ACD/KOC (pH 7.4): 568.45
Polar Surface Area: 0 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 98.8±3.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  143  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  70 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  98.82
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.6397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5844
     BioHC Half-Life (days)     :   3.8402

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.87E+004 Pa (140 mm Hg)
  Log Koa (Koawin est  ): 2.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-010 
       Octanol/air (Koa) model:  5.33E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-009 
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  4.27E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6512 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 9.33E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.115 

 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 = 1.627 (BCF = 42.35)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.118 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9294  hours   (55.76 min)
    Half-Life from Model Lake :      86.14  hours   (3.589 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.89  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:               95.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.03            4.08         1000       
   Water     82.1            360          1000       
   Soil      10.5            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 74.9 hr




                    

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