Try beta.chemspider
- Double-bond stereo
(2E)-1,1,1-Trifluoro-2-butene
C/C=C/C(F)(F)F
InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3/b3-2+
ICTYZHTZZOUENE-NSCUHMNNSA-N
CSID:4647612, http://www.chemspider.com/Chemical-Structure.4647612.html (accessed 07:29, Jul 8, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 8.82 (Adapted Stein & Brown method) Melting Pt (deg C): -123.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 786.6 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: 1.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1747 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.4145 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4496 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6095 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): 1.76E+005 Pa (1.32E+003 mm Hg) Log Koa (Koawin est ): 0.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-011 Octanol/air (Koa) model: 1.63E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-010 Mackay model : 1.36E-009 Octanol/air (Koa) model: 1.31E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.0000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.7760 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 9.9E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.2 Log Koc: 2.251 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 = 1.230 (BCF = 16.98) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 1.19 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071 hours Half-Life from Model Lake : 99.66 hours (4.153 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.78 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.00 percent Total to Air: 98.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.15 5.31 1000 Water 91 900 1000 Soil 1.06 1.8e+003 1000 Sediment 0.76 8.1e+003 0 Persistence Time: 85.8 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight