1-Fluoro-2-butyne C4H5F structure

C4H5F structure
Molecular Formula C4H5F
Average mass 72.081 Da
Density 0.9±0.1 g/cm3
Boiling Point 35.7±10.0 °C at 760 mmHg
Flash Point -35.8±12.1 °C
Molar Refractivity 18.7±0.3 cm3
Polarizability 7.4±0.5 10-24cm3
Surface Tension 21.3±3.0 dyne/cm
Molar Volume 83.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 35.7±10.0 °C at 760 mmHg
Vapour Pressure: 517.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.9±3.0 kJ/mol
Flash Point: -35.8±12.1 °C
Index of Refraction: 1.368
Molar Refractivity: 18.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 135.47
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 135.47
Polar Surface Area: 0 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 21.3±3.0 dyne/cm
Molar Volume: 83.3±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) = 1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 41.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 422 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6630
 log Kow used: 1.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3348.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.037E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.53 (KowWin est)
 Log Kaw used: -0.058 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7132
 Biowin2 (Non-Linear Model) : 0.8792
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0399 (weeks )
 Biowin4 (Primary Survey Model) : 3.7437 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5649
 Biowin6 (MITI Non-Linear Model): 0.0433
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 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): 5.6E+004 Pa (420 mm Hg)
 Log Koa (Koawin est ): 1.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.36E-011 
 Octanol/air (Koa) model: 9.51E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-009 
 Mackay model : 4.29E-009 
 Octanol/air (Koa) model: 7.6E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.7438 E-12 cm3/molecule-sec
 Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.187 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 3.11E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.479 (BCF = 3.013)
 log Kow used: 1.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.0214 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8896 hours (53.37 min)
 Half-Life from Model Lake : 80.89 hours (3.371 days)

 Removal In Wastewater Treatment:
 Total removal: 89.30 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.50 percent
 Total to Air: 88.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.9 12.4 1000 
 Water 79.9 360 1000 
 Soil 3.94 720 1000 
 Sediment 0.193 3.24e+003 0 
 Persistence Time: 77.5 hr


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