3',5'-Difluoro-4-biphenylcarboxylic acid
c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
VCEFNMHMLWBFNV-UHFFFAOYSA-N
CSID:4450405, http://www.chemspider.com/Chemical-Structure.4450405.html (accessed 04:19, Apr 18, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.82 (Adapted Stein & Brown method) Melting Pt (deg C): 127.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-006 (Modified Grain method) Subcooled liquid VP: 6.91E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.26 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: 2.87E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.988E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8071 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9556 (months ) Biowin4 (Primary Survey Model) : 3.5445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4846 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4336 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): 0.00921 Pa (6.91E-005 mm Hg) Log Koa (Koawin est ): 10.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000326 Octanol/air (Koa) model: 0.00582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0254 Octanol/air (Koa) model: 0.318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4931 E-12 cm3/molecule-sec Half-Life = 1.647 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1436 Log Koc: 3.157 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 = 0.500 (BCF = 3.162) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2.87E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.122E+004 hours (1301 days) Half-Life from Model Lake : 3.407E+005 hours (1.42E+004 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.11 39.5 1000 Water 9.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.04 1.3e+004 0 Persistence Time: 2.63e+003 hr
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