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N-(2-{4-[(4-Nitrophenyl)sulfonyl]-1-piperazinyl}ethyl)-N'-phenylethanediamide
c1ccc(cc1)NC(=O)C(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C20H23N5O6S/c26-19(20(27)22-16-4-2-1-3-5-16)21-10-11-23-12-14-24(15-13-23)32(30,31)18-8-6-17(7-9-18)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27)
MLSBBHDYKONDJD-UHFFFAOYSA-N
CSID:2158210, http://www.chemspider.com/Chemical-Structure.2158210.html (accessed 19:00, Apr 27, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.49 (Adapted Stein & Brown method) Melting Pt (deg C): 319.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-017 (Modified Grain method) Subcooled liquid VP: 2.69E-014 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): 239.2 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.249E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -19.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5659 Biowin2 (Non-Linear Model) : 0.2508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6685 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2013 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4283 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6573 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): 3.59E-012 Pa (2.69E-014 mm Hg) Log Koa (Koawin est ): 19.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+005 Octanol/air (Koa) model: 1.82E+007 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 = 172.3403 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1942 Log Koc: 3.288 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 = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 8.11E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.551E+018 hours (6.462E+016 days) Half-Life from Model Lake : 1.692E+019 hours (7.049E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.07e-007 1.49 1000 Water 52.1 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.56e+003 hr
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