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ChemSpider 2D Image | 1,1-Dimethyl-2-(2-methyl-1-propenyl)cyclopropane | C9H16

1,1-Dimethyl-2-(2-methyl-1-propenyl)cyclopropane

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID454133

More details:






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

1,1-Dimethyl-2-(2-methyl-1-propen-1-yl)cyclopropan [German] [ACD/IUPAC Name]
1,1-Dimethyl-2-(2-methyl-1-propen-1-yl)cyclopropane [ACD/IUPAC Name]
1,1-Diméthyl-2-(2-méthyl-1-propén-1-yl)cyclopropane [French] [ACD/IUPAC Name]
1,1-Dimethyl-2-(2-methyl-1-propenyl)cyclopropane
Cyclopropane, 1,1-dimethyl-2-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
Cyclopropane, 1,1-dimethyl-2-(2-methyl-1-propenyl)-
33422-32-1 [RN]
MFCD18968152

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

  • Gas Chromatography
    • Retention Index (Kovats):

      839 (estimated with error: 39) NIST Spectra mainlib_61718
      819.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 33422321; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri
      820.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 33422321; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      819 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 33422321; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 128.3±7.0 °C at 760 mmHg
Vapour Pressure: 13.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.8 kJ/mol
Flash Point: 19.6±13.0 °C
Index of Refraction: 1.515
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 762.07
ACD/KOC (pH 5.5): 4022.82
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 762.07
ACD/KOC (pH 7.4): 4022.82
Polar Surface Area: 0 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 143.8±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.915
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  1.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4502
   Biowin6 (MITI Non-Linear Model):   0.3898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0295
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8861
     BioHC Half-Life (days)     :   7.6931

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Koawin est  ): 3.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  3.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  3.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5935 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578
      Log Koc:  2.762 

 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 = 2.615 (BCF = 412.3)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.325 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:               72.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.384           0.525        1000       
   Water     47.3            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 165 hr




                    

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