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(1,1-Difluoro-2-methylene-3-butyn-1-yl)benzene
C=C(C#C)C(c1ccccc1)(F)F
InChI=1S/C11H8F2/c1-3-9(2)11(12,13)10-7-5-4-6-8-10/h1,4-8H,2H2
YHQGPJOYIKKKNH-UHFFFAOYSA-N
CSID:9238107, http://www.chemspider.com/Chemical-Structure.9238107.html (accessed 05:48, Jun 13, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.81 (Adapted Stein & Brown method) Melting Pt (deg C): 0.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.467 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.77 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.529E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -0.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6069 Biowin2 (Non-Linear Model) : 0.6352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6153 (weeks-months) Biowin4 (Primary Survey Model) : 3.4421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3379 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0958 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): 56.8 Pa (0.426 mm Hg) Log Koa (Koawin est ): 4.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E-008 Octanol/air (Koa) model: 8.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.91E-006 Mackay model : 4.23E-006 Octanol/air (Koa) model: 6.7E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0290 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.103 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec Half-Life = 6.438 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7241 Log Koc: 3.860 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 = 2.478 (BCF = 300.9) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 0.00967 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443 hours Half-Life from Model Lake : 127.7 hours (5.319 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.15 percent Total sludge adsorption: 24.82 percent Total to Air: 58.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.627 4.1 1000 Water 13.3 900 1000 Soil 81.8 1.8e+003 1000 Sediment 4.25 8.1e+003 0 Persistence Time: 596 hr
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