Try beta.chemspider
4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)bis(2-aminophenol)
c1cc(c(cc1C(c2ccc(c(c2)N)O)(C(F)(F)F)C(F)(F)F)N)O
InChI=1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
MSTZGVRUOMBULC-UHFFFAOYSA-N
CSID:549252, http://www.chemspider.com/Chemical-Structure.549252.html (accessed 06:23, Jul 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.31 (Adapted Stein & Brown method) Melting Pt (deg C): 180.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-009 (Modified Grain method) Subcooled liquid VP: 5.32E-008 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): 27.45 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.212E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -14.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8875 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9946 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4797 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3432 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4649 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): 7.09E-006 Pa (5.32E-008 mm Hg) Log Koa (Koawin est ): 17.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.423 Octanol/air (Koa) model: 3.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.33E+005 Log Koc: 5.865 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 = 1.333 (BCF = 21.53) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.58E+013 hours (6.585E+011 days) Half-Life from Model Lake : 1.724E+014 hours (7.184E+012 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 3.96e-009 1.28 1000 Water 10.2 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 0.123 3.89e+004 0 Persistence Time: 5.24e+003 hr
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