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N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phenyl]-N-propyl-4-morpholinecarboxamide
CCCN(C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)C(=O)N2CCOCC2
InChI=1S/C17H20F6N2O3/c1-2-7-25(14(26)24-8-10-28-11-9-24)13-5-3-12(4-6-13)15(27,16(18,19)20)17(21,22)23/h3-6,27H,2,7-11H2,1H3
UMKNCERWDMGXJQ-UHFFFAOYSA-N
CSID:8448679, http://www.chemspider.com/Chemical-Structure.8448679.html (accessed 16:47, May 23, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.30 (Adapted Stein & Brown method) Melting Pt (deg C): 146.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 2.22E-007 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): 15.28 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.638E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -10.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0218 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0368 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5380 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1362 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6448 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): 2.96E-005 Pa (2.22E-007 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.101 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.785 Mackay model : 0.89 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8833 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.074 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 440.1 Log Koc: 2.644 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 = 1.295 (BCF = 19.73) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+009 hours (4.685E+007 days) Half-Life from Model Lake : 1.227E+010 hours (5.111E+008 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.54e-005 4.15 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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