2-Chloro-4-methylpentane C6H13Cl structure

C6H13Cl structure
Molecular Formula C6H13Cl
Average mass 120.620 Da
Density 0.9±0.1 g/cm3
Boiling Point 117.7±8.0 °C at 760 mmHg
Flash Point 20.8±16.5 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 22.4±3.0 dyne/cm
Molar Volume 139.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 72) NIST Spectra mainlib_114650
      800 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 90 C; CAS no: 25346321; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      754 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25346321; 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
      763 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 25346321; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 117.7±8.0 °C at 760 mmHg
Vapour Pressure: 20.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 20.8±16.5 °C
Index of Refraction: 1.410
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.22
ACD/KOC (pH 5.5): 1110.72
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.22
ACD/KOC (pH 7.4): 1110.72
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 139.7±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) = 3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 94.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -87.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods)
 BP (exp database): 113 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 125.9
 log Kow used: 3.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 305.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.38E-002 atm-m3/mole
 Group Method: 4.99E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.685E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.39 (KowWin est)
 Log Kaw used: 0.140 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.250
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5787
 Biowin2 (Non-Linear Model) : 0.3643
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7594 (weeks )
 Biowin4 (Primary Survey Model) : 3.5731 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3037
 Biowin6 (MITI Non-Linear Model): 0.2129
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2770
 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): 2.67E+003 Pa (20 mm Hg)
 Log Koa (Koawin est ): 3.250
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-009 
 Octanol/air (Koa) model: 4.37E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-008 
 Mackay model : 9E-008 
 Octanol/air (Koa) model: 3.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0901 E-12 cm3/molecule-sec
 Half-Life = 2.615 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.381 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 193
 Log Koc: 2.286 

 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 = 1.914 (BCF = 82.06)
 log Kow used: 3.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.0338 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.14 hours
 Half-Life from Model Lake : 104.5 hours (4.355 days)

 Removal In Wastewater Treatment:
 Total removal: 93.20 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 5.90 percent
 Total to Air: 87.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 24.1 62.8 1000 
 Water 40.7 360 1000 
 Soil 33.7 720 1000 
 Sediment 1.45 3.24e+003 0 
 Persistence Time: 152 hr




 

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