1-Bromo-5-fluoropentane C5H10BrF structure

Flashcard maker : Lewis Edwards

C5H10BrF structure
Molecular FormulaC5H10BrF
Average mass169.035 Da
Density1.3±0.1 g/cm3
Boiling Point162.0±0.0 °C at 760 mmHg
Flash Point50.1±13.3 °C
Molar Refractivity33.1±0.3 cm3
Polarizability13.1±0.5 10-24cm3
Surface Tension25.9±3.0 dyne/cm
Molar Volume129.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      162 °C Alfa Aesar H64806
    • Experimental Gravity:

      1.36 g/mL Alfa Aesar H64806
      1.36 g/mL Fluorochem
      1.36 g/l Fluorochem 050860
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      23-26-37-60 Alfa Aesar H64806
      36/37/38 Alfa Aesar H64806
      Flammable/Harmful/Light Sensitive SynQuest 1100-B-X6, 55586
      GHS07; GHS09 Novochemy
      H304; H403 Novochemy
      H315-H319-H335 Alfa Aesar H64806
      IRRITANT Matrix Scientific 092949
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H64806
      R22 Novochemy
      Warning Alfa Aesar H64806
      Warning Novochemy

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

Density: 1.3±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 50.1±13.3 °C
Index of Refraction: 1.424
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.90
ACD/KOC (pH 5.5): 521.58
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.90
ACD/KOC (pH 7.4): 521.58
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 129.7±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) = 3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 127.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 145.3
 log Kow used: 3.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 116.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.25E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.067E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (KowWin est)
 Log Kaw used: 0.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.748
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6209
 Biowin2 (Non-Linear Model) : 0.0211
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8546 (weeks )
 Biowin4 (Primary Survey Model) : 3.6392 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5705
 Biowin6 (MITI Non-Linear Model): 0.0086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3251
 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): 1.68E+003 Pa (12.6 mm Hg)
 Log Koa (Koawin est ): 2.748
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-009 
 Octanol/air (Koa) model: 1.37E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-008 
 Mackay model : 1.43E-007 
 Octanol/air (Koa) model: 1.1E-008 

 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): 1.04E-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 : 6.250E-009 L/mol-sec
 Kb Half-Life at pH 8: 3.514E+006 years 
 Kb Half-Life at pH 7: 3.514E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.672 (BCF = 47.04)
 log Kow used: 3.08 (estimated)

 Volatilization from Water:
 Henry LC: 0.0525 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.341 hours
 Half-Life from Model Lake : 123.6 hours (5.152 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.40 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.12 percent
 Total to Air: 92.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 35 83.6 1000 
 Water 49.2 360 1000 
 Soil 14.8 720 1000 
 Sediment 0.957 3.24e+003 0 
 Persistence Time: 125 hr


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