Try beta.chemspider
1-{(2-Fluorophenyl)[1-(2-furylmethyl)-1H-tetrazol-5-yl]methyl}-4-(4-nitrophenyl)piperazine
c1ccc(c(c1)C(c2nnnn2Cc3ccco3)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])F
InChI=1S/C23H22FN7O3/c24-21-6-2-1-5-20(21)22(23-25-26-27-30(23)16-19-4-3-15-34-19)29-13-11-28(12-14-29)17-7-9-18(10-8-17)31(32)33/h1-10,15,22H,11-14,16H2
NERGQOQDMHRNSW-UHFFFAOYSA-N
CSID:2461223, http://www.chemspider.com/Chemical-Structure.2461223.html (accessed 05:37, Jun 13, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.11 (Adapted Stein & Brown method) Melting Pt (deg C): 248.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method) Subcooled liquid VP: 2.91E-010 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): 10.06 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.547E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -14.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9987 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0888 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5081 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9027 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0317 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): 3.88E-008 Pa (2.91E-010 mm Hg) Log Koa (Koawin est ): 17.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.3 Octanol/air (Koa) model: 6.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.8413 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.622E+007 Log Koc: 7.419 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 = 1.738 (BCF = 54.64) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.693E+012 hours (3.622E+011 days) Half-Life from Model Lake : 9.483E+013 hours (3.951E+012 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 1.46e-006 1.03 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
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