Try beta.chemspider
2-(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(c(c3)N4CCc5ccccc5C4)[N+](=O)[O-]
InChI=1S/C26H28N4O4S/c1-20-6-9-24(10-7-20)35(33,34)29-16-14-27(15-17-29)23-8-11-25(30(31)32)26(18-23)28-13-12-21-4-2-3-5-22(21)19-28/h2-11,18H,12-17,19H2,1H3
KIZNKIFFKIBJLS-UHFFFAOYSA-N
CSID:2189610, http://www.chemspider.com/Chemical-Structure.2189610.html (accessed 09:05, Jul 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.12 (Adapted Stein & Brown method) Melting Pt (deg C): 278.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.75E-015 (Modified Grain method) Subcooled liquid VP: 6.14E-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): 0.01302 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.854E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -11.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0932 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2817 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3156 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9915 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6784 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): 8.19E-010 Pa (6.14E-012 mm Hg) Log Koa (Koawin est ): 16.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+003 Octanol/air (Koa) model: 1.03E+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 = 263.3911 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.238 Min 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 : 3.276E+006 Log Koc: 6.515 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 = 3.265 (BCF = 1841) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 8.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.577E+010 hours (6.571E+008 days) Half-Life from Model Lake : 1.72E+011 hours (7.168E+009 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.00593 0.975 1000 Water 3.65 4.32e+003 1000 Soil 71.8 8.64e+003 1000 Sediment 24.6 3.89e+004 0 Persistence Time: 6.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight