ChemSpider 2D Image | 1,1-Dimethylcyclopropane | C5H10

1,1-Dimethylcyclopropane

  • Molecular FormulaC5H10
  • Average mass70.133 Da
  • Monoisotopic mass70.078247 Da
  • ChemSpider ID66810

More details:

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

1,1-Dimethylcyclopropan [German] [ACD/IUPAC Name]
1,1-Dimethylcyclopropane [ACD/IUPAC Name]
1,1-Diméthylcyclopropane [French] [ACD/IUPAC Name]
1630-94-0 [RN]
Cyclopropane, 1,1-dimethyl- [ACD/Index Name]
Cyclopropane,1,1-dimethyl-
dimethylcyclopropane
Gem-Dimethylcyclopropane
MFCD00053258 [MDL number]

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

A5HEL76JQH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      494 (estimated with error: 39) NIST Spectra mainlib_114476, replib_34618, replib_161811
      459 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 20 C; CAS no: 1630940; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      458.8 (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: 120 C; CAS no: 1630940; 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):

      446.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1630940; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      460 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1630940; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      459 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1630940; 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: 0.8±0.1 g/cm3
Boiling Point: 20.6±0.0 °C at 760 mmHg
Vapour Pressure: 888.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±0.8 kJ/mol
Flash Point: -58.0±11.7 °C
Index of Refraction: 1.419
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.96
ACD/KOC (pH 5.5): 434.01
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.96
ACD/KOC (pH 7.4): 434.01
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 91.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  36.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  887  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -109 deg C
    BP  (exp database):  20.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  249.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-001  atm-m3/mole
   Group Method:   1.65E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  0.895  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5302
   Biowin2 (Non-Linear Model)     :   0.5719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6114
   Biowin6 (MITI Non-Linear Model):   0.8041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1027
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1481
     BioHC Half-Life (days)     :  14.0621

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.18E+005 Pa (887 mm Hg)
  Log Koa (Koawin est  ): 1.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-011 
       Octanol/air (Koa) model:  1.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.16E-010 
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  9.29E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3911 E-12 cm3/molecule-sec
      Half-Life =    27.350 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.68
      Log Koc:  1.797 

 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 = 1.282 (BCF = 19.12)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8572  hours   (51.43 min)
    Half-Life from Model Lake :      79.58  hours   (3.316 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               97.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.5            656          1000       
   Water     44.5            360          1000       
   Soil      1.7             720          1000       
   Sediment  0.347           3.24e+003    0          
     Persistence Time: 138 hr

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