2-Chloro-3-methylbutane C5H11Cl structure – Flashcards

Flashcard maker : Julia Rush

Molecular Formula C5H11Cl
Average mass 106.594 Da
Density 0.9±0.1 g/cm3
Boiling Point 90.4±8.0 °C at 760 mmHg
Flash Point 5.4±16.5 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 21.2±3.0 dyne/cm
Molar Volume 123.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      595 (estimated with error: 72) NIST Spectra mainlib_1365
    • Retention Index (Normal Alkane):

      684 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 631652; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) NIST Spectra nist ri
      662 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 631652; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      668 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 30 C; CAS no: 631652; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) NIST Spectra nist ri
      672 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 631652; Active phase: Squalane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tourres, D.A., Separation of mono- and dichloro-methyl butanes and of monochloro-methyl butenes by preparative gas chromatography, Chromatographia, 1, 1968, 437-442.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 90.4±8.0 °C at 760 mmHg
Vapour Pressure: 63.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 5.4±16.5 °C
Index of Refraction: 1.402
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.00
ACD/KOC (pH 5.5): 772.52
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.00
ACD/KOC (pH 7.4): 772.52
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 21.2±3.0 dyne/cm
Molar Volume: 123.2±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) = 2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 69.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -100.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 133 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 369.6
 log Kow used: 2.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 930.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-002 atm-m3/mole
 Group Method: 3.54E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.047E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.90 (KowWin est)
 Log Kaw used: 0.018 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.882
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5854
 Biowin2 (Non-Linear Model) : 0.4115
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7904 (weeks )
 Biowin4 (Primary Survey Model) : 3.5933 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2960
 Biowin6 (MITI Non-Linear Model): 0.2088
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2510
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.73E+004 Pa (130 mm Hg)
 Log Koa (Koawin est ): 2.882
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-010 
 Octanol/air (Koa) model: 1.87E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.25E-009 
 Mackay model : 1.38E-008 
 Octanol/air (Koa) model: 1.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9887 E-12 cm3/molecule-sec
 Half-Life = 5.378 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.541 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.313E+009 years 
 Kb Half-Life at pH 7: 2.313E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.536 (BCF = 34.36)
 log Kow used: 2.90 (estimated)

 Volatilization from Water:
 Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.077 hours
 Half-Life from Model Lake : 98.33 hours (4.097 days)

 Removal In Wastewater Treatment:
 Total removal: 90.96 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.32 percent
 Total to Air: 88.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.1 129 1000 
 Water 44.4 360 1000 
 Soil 17.8 720 1000 
 Sediment 0.618 3.24e+003 0 
 Persistence Time: 139 hr




 

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