Try beta.chemspider
Amino(2,4-difluorophenyl)acetic acid
c1cc(c(cc1F)F)C(C(=O)O)N
InChI=1S/C8H7F2NO2/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
COIWYFIMAXMSKX-UHFFFAOYSA-N
CSID:2018699, http://www.chemspider.com/Chemical-Structure.2018699.html (accessed 00:42, Jul 7, 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) = -1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.62 (Adapted Stein & Brown method) Melting Pt (deg C): 257.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 6430 log Kow used: -1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8907.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.565E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.37 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7350 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3608 (weeks-months) Biowin4 (Primary Survey Model) : 4.0335 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4195 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9469 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): 0.00431 Pa (3.23E-005 mm Hg) Log Koa (Koawin est ): 6.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000697 Octanol/air (Koa) model: 2.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0245 Mackay model : 0.0528 Octanol/air (Koa) model: 0.000165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7331 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.9 Log Koc: 1.949 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: -1.37 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.459E+006 hours (2.691E+005 days) Half-Life from Model Lake : 7.047E+007 hours (2.936E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00182 6.63 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 971 hr
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