2,3-DICHLOROPENTANE C5H10Cl2 structure – Flashcards

Flashcard maker : Suzette Hendon

Molecular Formula C5H10Cl2
Average mass 141.039 Da
Density 1.0±0.1 g/cm3
Boiling Point 137.7±8.0 °C at 760 mmHg
Flash Point 35.9±14.6 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 25.6±3.0 dyne/cm
Molar Volume 134.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -77.3 °C Jean-Claude Bradley Open Melting Point Dataset 24600
  • Gas Chromatography
    • Retention Index (Kovats):

      800 (estimated with error: 72) NIST Spectra mainlib_73459
    • Retention Index (Normal Alkane):

      844 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 600113; 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: 1.0±0.1 g/cm3
Boiling Point: 137.7±8.0 °C at 760 mmHg
Vapour Pressure: 8.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 35.9±14.6 °C
Index of Refraction: 1.431
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.64
ACD/KOC (pH 5.5): 762.61
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.64
ACD/KOC (pH 7.4): 762.61
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 134.6±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) = 3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): -70.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.65 (Mean VP of Antoine & Grain methods)
 MP (exp database): -77.3 deg C
 BP (exp database): 139 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 166.6
 log Kow used: 3.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 386.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.84E-002 atm-m3/mole
 Group Method: 7.22E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.408E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.16 (KowWin est)
 Log Kaw used: 0.065 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4576
 Biowin2 (Non-Linear Model) : 0.0630
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5411 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4430 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2436
 Biowin6 (MITI Non-Linear Model): 0.0721
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3419
 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): 816 Pa (6.12 mm Hg)
 Log Koa (Koawin est ): 3.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.68E-009 
 Octanol/air (Koa) model: 3.05E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.33E-007 
 Mackay model : 2.94E-007 
 Octanol/air (Koa) model: 2.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1443 E-12 cm3/molecule-sec
 Half-Life = 9.347 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 112.166 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 206.4
 Log Koc: 2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.014E-008 L/mol-sec
 Kb Half-Life at pH 8: 2.166E+006 years 
 Kb Half-Life at pH 7: 2.166E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.732 (BCF = 53.9)
 log Kow used: 3.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.175 hours
 Half-Life from Model Lake : 123.3 hours (5.138 days)

 Removal In Wastewater Treatment:
 Total removal: 28.61 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 6.30 percent
 Total to Air: 22.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.79 224 1000 
 Water 13.8 900 1000 
 Soil 79 1.8e+003 1000 
 Sediment 0.451 8.1e+003 0 
 Persistence Time: 696 hr


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