Try beta.chemspider
1-[(2-Nitrophenyl)sulfonyl]-4-(2,3,4-trimethoxybenzyl)piperazine
COc1ccc(c(c1OC)OC)CN2CCN(CC2)S(=O)(=O)c3ccccc3[N+](=O)[O-]
InChI=1S/C20H25N3O7S/c1-28-17-9-8-15(19(29-2)20(17)30-3)14-21-10-12-22(13-11-21)31(26,27)18-7-5-4-6-16(18)23(24)25/h4-9H,10-14H2,1-3H3
AUKZUPANOYLZKW-UHFFFAOYSA-N
CSID:1123311, http://www.chemspider.com/Chemical-Structure.1123311.html (accessed 07:27, Apr 29, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.17 (Adapted Stein & Brown method) Melting Pt (deg C): 246.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-012 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 227.3 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.764E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -14.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4180 Biowin2 (Non-Linear Model) : 0.1995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6027 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2175 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): 4.91E-008 Pa (3.68E-010 mm Hg) Log Koa (Koawin est ): 16.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.1 Octanol/air (Koa) model: 7.19E+003 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 = 319.9111 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.073 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 : 1.17E+005 Log Koc: 5.068 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 = 0.585 (BCF = 3.845) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 3.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+013 hours (1.329E+012 days) Half-Life from Model Lake : 3.48E+014 hours (1.45E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 9.24e-007 0.802 1000 Water 32.7 4.32e+003 1000 Soil 67.2 8.64e+003 1000 Sediment 0.0959 3.89e+004 0 Persistence Time: 2.3e+003 hr
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