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N-[2-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-2-nitro-4-(1-pyrrolidinylsulfonyl)aniline
COc1ccc(cc1)C(CNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCCC3)N4CCCC4
InChI=1S/C23H30N4O5S/c1-32-19-8-6-18(7-9-19)23(25-12-2-3-13-25)17-24-21-11-10-20(16-22(21)27(28)29)33(30,31)26-14-4-5-15-26/h6-11,16,23-24H,2-5,12-15,17H2,1H3
ZTSTZMCJXAIHKT-UHFFFAOYSA-N
CSID:4027035, http://www.chemspider.com/Chemical-Structure.4027035.html (accessed 04:06, May 12, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.98 (Adapted Stein & Brown method) Melting Pt (deg C): 261.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 5.47E-011 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): 2.613 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.370E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -13.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0905 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5330 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7354 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6792 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2013 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): 7.29E-009 Pa (5.47E-011 mm Hg) Log Koa (Koawin est ): 18.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 411 Octanol/air (Koa) model: 3.94E+005 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 = 157.6910 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 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 : 2.391E+005 Log Koc: 5.379 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 = 2.553 (BCF = 357.5) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 2.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.925E+012 hours (2.052E+011 days) Half-Life from Model Lake : 5.372E+013 hours (2.238E+012 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 1.24e-005 1.63 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.3e+003 hr
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