Try beta.chemspider
4-Chloro-beta,beta-difluorophenylalanine
c1cc(ccc1C(C(C(=O)O)N)(F)F)Cl
InChI=1S/C9H8ClF2NO2/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
RGCJCUFCWFRKDQ-UHFFFAOYSA-N
CSID:2054493, http://www.chemspider.com/Chemical-Structure.2054493.html (accessed 03:47, Jul 4, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.94 (Adapted Stein & Brown method) Melting Pt (deg C): 284.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-009 (Modified Grain method) Subcooled liquid VP: 7.46E-006 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): 332.8 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.213E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -7.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4955 Biowin2 (Non-Linear Model) : 0.0893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6488 (weeks-months) Biowin4 (Primary Survey Model) : 3.6179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3164 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0839 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): 0.000995 Pa (7.46E-006 mm Hg) Log Koa (Koawin est ): 7.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00302 Octanol/air (Koa) model: 1.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0982 Mackay model : 0.194 Octanol/air (Koa) model: 0.000941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4091 E-12 cm3/molecule-sec Half-Life = 4.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 246.6 Log Koc: 2.392 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: -0.16 (estimated) Volatilization from Water: Henry LC: 3.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+006 hours (1.061E+005 days) Half-Life from Model Lake : 2.777E+007 hours (1.157E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00612 107 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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