3-Chloropentane C5H11Cl structure

Flashcard maker : Kieran Carr

C5H11Cl structure
Molecular Formula C5H11Cl
Average mass 106.594 Da
Density 0.9±0.1 g/cm3
Boiling Point 98.3±8.0 °C at 760 mmHg
Flash Point 9.8±16.5 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 22.3±3.0 dyne/cm
Molar Volume 122.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -105 °C Jean-Claude Bradley Open Melting Point Dataset 13378, 19209
    • Experimental Solubility:

      -2.63 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (estimated with error: 72) NIST Spectra mainlib_58843, replib_1366
      721 (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: 616206; 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
      695 (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: 616206; 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
      878 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 616206; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      880 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 616206; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      900 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 616206; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      892 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 90 C; CAS no: 616206; Active phase: PEG-20M; 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):

      706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 616206; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 616206; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      721 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 616206; 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: 98.3±8.0 °C at 760 mmHg
Vapour Pressure: 46.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 9.8±16.5 °C
Index of Refraction: 1.404
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.03
ACD/KOC (pH 5.5): 787.20
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.03
ACD/KOC (pH 7.4): 787.20
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 122.8±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) = 2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 84.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -88.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 41.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -105 deg C
 BP (exp database): 97.5 deg C
 VP (exp database): 4.68E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 319.9
 log Kow used: 2.98 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 250 mg/L (25 deg C)
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 555.47 mg/L
 Wat Sol (Exper. database match) = 250.00
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

 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: 2.94E-002 atm-m3/mole
 Exper Database: 2.62E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.828E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.98 (KowWin est)
 Log Kaw used: 0.030 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.950
 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) : 0.4451
 Biowin6 (MITI Non-Linear Model): 0.4031
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5484
 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): 6.24E+003 Pa (46.8 mm Hg)
 Log Koa (Koawin est ): 2.950
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.81E-010 
 Octanol/air (Koa) model: 2.19E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.74E-008 
 Mackay model : 3.85E-008 
 Octanol/air (Koa) model: 1.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.1223 E-12 cm3/molecule-sec
 Half-Life = 5.040 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 60.476 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.79E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 130.8
 Log Koc: 2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.532E-013 L/mol-sec
 Kb Half-Life at pH 8: 8.673E+010 years 
 Kb Half-Life at pH 7: 8.673E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.593 (BCF = 39.14)
 log Kow used: 2.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.0262 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.077 hours
 Half-Life from Model Lake : 98.32 hours (4.097 days)

 Removal In Wastewater Treatment:
 Total removal: 91.20 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.69 percent
 Total to Air: 88.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 35.5 121 1000 
 Water 43.7 360 1000 
 Soil 20.1 720 1000 
 Sediment 0.704 3.24e+003 0 
 Persistence Time: 142 hr




 

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