Home Page Flashcards Methane, dicyclopropyl- C7H12 structure - Flashcards

Methane, dicyclopropyl- C7H12 structure – Flashcards

Flashcard maker : Ann Ricker

Molecular Formula	C₇H₁₂
Average mass	96.170 Da
Density	1.0±0.1 g/cm³
Boiling Point	106.6±7.0 °C at 760 mmHg
Flash Point	-3.5±11.7 °C
Molar Refractivity	30.4±0.3 cm³
Polarizability	12.0±0.5 10^-24cm³
Surface Tension	39.9±3.0 dyne/cm
Molar Volume	100.1±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

721 (estimated with error: 39) NIST Spectra mainlib_113633, replib_34619, replib_60603

736 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 5685472; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri

732 (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: 5685472; 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

725 (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: 5685472; 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

729 (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: 5685472; 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

731 (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: 5685472; 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

734 (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: 5685472; 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:	1.0±0.1 g/cm³
Boiling Point:	106.6±7.0 °C at 760 mmHg
Vapour Pressure:	32.7±0.1 mmHg at 25°C
Enthalpy of Vaporization:	33.1±0.8 kJ/mol
Flash Point:	-3.5±11.7 °C
Index of Refraction:	1.519
Molar Refractivity:	30.4±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.08
ACD/LogD (pH 5.5):	3.04
ACD/BCF (pH 5.5):	120.79
ACD/KOC (pH 5.5):	1076.30
ACD/LogD (pH 7.4):	3.04
ACD/BCF (pH 7.4):	120.79
ACD/KOC (pH 7.4):	1076.30
Polar Surface Area:	0 Å²
Polarizability:	12.0±0.5 10^-24cm³
Surface Tension:	39.9±3.0 dyne/cm
Molar Volume:	100.1±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) = 3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 36.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 42.86
 log Kow used: 3.41 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-001 atm-m3/mole
 Group Method: 4.55E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.066E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.41 (KowWin est)
 Log Kaw used: 0.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.625
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5792
 Biowin6 (MITI Non-Linear Model): 0.7039
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4609
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9657
 BioHC Half-Life (days) : 9.2400

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.57E+003 Pa (34.3 mm Hg)
 Log Koa (Koawin est ): 2.625
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-010 
 Octanol/air (Koa) model: 1.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.37E-008 
 Mackay model : 5.25E-008 
 Octanol/air (Koa) model: 8.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6705 E-12 cm3/molecule-sec
 Half-Life = 6.403 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 76.835 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.81E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 286.9
 Log Koc: 2.458 

 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 = 1.924 (BCF = 83.87)
 log Kow used: 3.41 (estimated)

 Volatilization from Water:
 Henry LC: 0.149 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.005 hours
 Half-Life from Model Lake : 93.19 hours (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.36 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 5.84 percent
 Total to Air: 92.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 29.4 46.8 1000 
 Water 55.7 360 1000 
 Soil 12.8 720 1000 
 Sediment 2.06 3.24e+003 0 
 Persistence Time: 110 hr

Click to predict properties on the Chemicalize site

Methane, dicyclopropyl- C7H12 structure – Flashcards

Retention Index (Kovats):

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