Try beta.chemspider
4-{2-[(2,2,2-Trifluoroethyl)amino]ethyl}-1,2-benzenediol
c1cc(c(cc1CCNCC(F)(F)F)O)O
InChI=1S/C10H12F3NO2/c11-10(12,13)6-14-4-3-7-1-2-8(15)9(16)5-7/h1-2,5,14-16H,3-4,6H2
ZRTODHMSYNCMQW-UHFFFAOYSA-N
CSID:115713, http://www.chemspider.com/Chemical-Structure.115713.html (accessed 02:30, Apr 27, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.24 (Adapted Stein & Brown method) Melting Pt (deg C): 110.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000109 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): 3.536e+004 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-013 atm-m3/mole Group Method: 1.99E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.365E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5553 Biowin2 (Non-Linear Model) : 0.0761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2288 (months ) Biowin4 (Primary Survey Model) : 3.2881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2941 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8187 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): 0.0145 Pa (0.000109 mm Hg) Log Koa (Koawin est ): 12.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000206 Octanol/air (Koa) model: 1.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0074 Mackay model : 0.0162 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7407 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.998E+004 Log Koc: 4.301 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 = 0.648 (BCF = 4.442) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.99E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.512E+010 hours (1.88E+009 days) Half-Life from Model Lake : 4.922E+011 hours (2.051E+010 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.64e-007 3.68 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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