1-Chloro-5-fluoropentane C5H10ClF structure

Flashcard maker : Henry Smith

Molecular FormulaC5H10ClF
Average mass124.584 Da
Density1.0±0.1 g/cm3
Boiling Point144.0±10.0 °C at 760 mmHg
Flash Point36.9±5.9 °C
Molar Refractivity30.2±0.3 cm3
Polarizability12.0±0.5 10-24cm3
Surface Tension22.7±3.0 dyne/cm
Molar Volume127.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 144.0±10.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 36.9±5.9 °C
Index of Refraction: 1.389
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.39
ACD/KOC (pH 5.5): 410.20
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.39
ACD/KOC (pH 7.4): 410.20
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 127.9±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) = 2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 114.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -71.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.49 (Mean VP of Antoine & Grain methods)
 BP (exp database): 143.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 268.9
 log Kow used: 2.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 163.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.60E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.347E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.99 (KowWin est)
 Log Kaw used: 0.816 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.174
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5768
 Biowin2 (Non-Linear Model) : 0.3513
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7507 (weeks )
 Biowin4 (Primary Survey Model) : 3.5674 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6070
 Biowin6 (MITI Non-Linear Model): 0.0279
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9514
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 672 Pa (5.04 mm Hg)
 Log Koa (Koawin est ): 2.174
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.46E-009 
 Octanol/air (Koa) model: 3.66E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.61E-007 
 Mackay model : 3.57E-007 
 Octanol/air (Koa) model: 2.93E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0719 E-12 cm3/molecule-sec
 Half-Life = 3.482 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.782 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.59E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.325E-013 L/mol-sec
 Kb Half-Life at pH 8: 5.078E+010 years 
 Kb Half-Life at pH 7: 5.078E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.604 (BCF = 40.14)
 log Kow used: 2.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.16 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.143 hours
 Half-Life from Model Lake : 106.1 hours (4.419 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.43 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 2.51 percent
 Total to Air: 95.89 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 39.5 83.6 1000 
 Water 54.6 360 1000 
 Soil 5.02 720 1000 
 Sediment 0.896 3.24e+003 0 
 Persistence Time: 113 hr


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