ChemSpider 2D Image | 1,1,2,2-Tetramethylcyclopropane | C7H14

1,1,2,2-Tetramethylcyclopropane

  • Molecular FormulaC7H14
  • Average mass98.186 Da
  • Monoisotopic mass98.109550 Da
  • ChemSpider ID70175

More details:






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

1,1,2,2-Tetramethylcyclopropan [German] [ACD/IUPAC Name]
1,1,2,2-Tetramethylcyclopropane [ACD/IUPAC Name]
1,1,2,2-TETRAMETHYL-CYCLOPROPANE
1,1,2,2-Tétraméthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1,1,2,2-tetramethyl- [ACD/Index Name]
MFCD00060790 [MDL number]
[4127-47-3]
1,1,2,2-Tetramethyl cyclopropane
1,1,2,2-tetramethylcyclopropane, 99%
223-937-9 [EINECS]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar B20809
      11-65 Alfa Aesar B20809
      3 Alfa Aesar B20809
      9-16-29-33-62 Alfa Aesar B20809
      Danger Alfa Aesar B20809
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20809
      H224-H304 Alfa Aesar B20809
      Nov-65 Alfa Aesar B20809
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar B20809
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 39) NIST Spectra mainlib_114490, replib_934, replib_152061
      618 (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: 4127473; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 27 C; CAS no: 4127473; 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
      621 (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: 4127473; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 4127473; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 60 C; CAS no: 4127473; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 67 C; CAS no: 4127473; 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
      622 (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: 70 C; CAS no: 4127473; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., 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: 4127473; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 86 C; CAS no: 4127473; 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
      620 (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: 50 C; CAS no: 4127473; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      621.2 (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: 60 C; CAS no: 4127473; 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):

      648.9 (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: 4127473; 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
      625 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4127473; 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
      621 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 4127473; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 67.0±7.0 °C at 760 mmHg
Vapour Pressure: 160.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±0.8 kJ/mol
Flash Point: -23.2±11.7 °C
Index of Refraction: 1.414
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.16
ACD/KOC (pH 5.5): 1686.17
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.16
ACD/KOC (pH 7.4): 1686.17
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 130.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  160  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.32
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-001  atm-m3/mole
   Group Method:   3.97E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  1.142  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3329
   Biowin2 (Non-Linear Model)     :   0.1380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.6907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2707
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5400
     BioHC Half-Life (days)     :  34.6764

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E+004 Pa (157 mm Hg)
  Log Koa (Koawin est  ): 2.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  4.88E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  3.9E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6974 E-12 cm3/molecule-sec
      Half-Life =    15.337 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157
      Log Koc:  2.196 

 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 = 1.952 (BCF = 89.59)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.339 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.013  hours
    Half-Life from Model Lake :      94.14  hours   (3.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.27  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     6.15  percent
    Total to Air:               93.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.5            368          1000       
   Water     48.1            900          1000       
   Soil      4.46            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 162 hr




                    

Click to predict properties on the Chemicalize site






Advertisement