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4-Nitro-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)phenol
c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F
InChI=1S/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-16(24(26)27)4-5-17(13)25/h1-5,10-11,25H,6-9,12H2
NZPUDXBEGUWKPV-UHFFFAOYSA-N
CSID:1151152, http://www.chemspider.com/Chemical-Structure.1151152.html (accessed 05:04, Jun 1, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.25 (Adapted Stein & Brown method) Melting Pt (deg C): 193.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-010 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 30.3 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 125.67 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 : 7.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.389E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5542 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2207 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3784 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5826 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6024 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): 6.51E-006 Pa (4.88E-008 mm Hg) Log Koa (Koawin est ): 16.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.461 Octanol/air (Koa) model: 1.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.8148 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.321E+005 Log Koc: 5.366 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 = 2.643 (BCF = 439.4) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+011 hours (6.654E+009 days) Half-Life from Model Lake : 1.742E+012 hours (7.258E+010 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 2.83e-007 3.26 1000 Water 3.73 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.41e+003 hr
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