Try beta.chemspider
Methyl 4-(4-benzyl-1-piperazinyl)-3-[(5-nitro-2-furoyl)amino]benzoate
COC(=O)c1ccc(c(c1)NC(=O)c2ccc(o2)[N+](=O)[O-])N3CCN(CC3)Cc4ccccc4
InChI=1S/C24H24N4O6/c1-33-24(30)18-7-8-20(19(15-18)25-23(29)21-9-10-22(34-21)28(31)32)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,25,29)
NHCVAPFYTFZFSR-UHFFFAOYSA-N
CSID:4087233, http://www.chemspider.com/Chemical-Structure.4087233.html (accessed 08:01, May 11, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.22 (Adapted Stein & Brown method) Melting Pt (deg C): 278.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-015 (Modified Grain method) Subcooled liquid VP: 6.11E-012 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): 0.3826 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -18.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3233 Biowin2 (Non-Linear Model) : 0.1222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6015 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4508 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2268 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): 8.15E-010 Pa (6.11E-012 mm Hg) Log Koa (Koawin est ): 21.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+003 Octanol/air (Koa) model: 2.28E+009 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 = 150.3418 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 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 : 6.7E+004 Log Koc: 4.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.929E-003 L/mol-sec Kb Half-Life at pH 8: 2.460 years Kb Half-Life at pH 7: 24.598 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.103 (BCF = 126.8) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.097E+017 hours (4.572E+015 days) Half-Life from Model Lake : 1.197E+018 hours (4.987E+016 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 5.84e-009 1.71 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.728 3.89e+004 0 Persistence Time: 7.76e+003 hr
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