Try beta.chemspider
4-({4-[4-(2-Methyl-2-propen-1-yl)-1-piperazinyl]-3-nitrophenyl}sulfonyl)morpholine
O=S(=O)(N1CCOCC1)c3cc([N+]([O-])=O)c(N2CCN(CC(=C)\C)CC2)cc3
InChI=1S/C18H26N4O5S/c1-15(2)14-19-5-7-20(8-6-19)17-4-3-16(13-18(17)22(23)24)28(25,26)21-9-11-27-12-10-21/h3-4,13H,1,5-12,14H2,2H3
NBAMAACYNSMCAK-UHFFFAOYSA-N
CSID:6445046, http://www.chemspider.com/Chemical-Structure.6445046.html (accessed 06:21, May 9, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.07 (Adapted Stein & Brown method) Melting Pt (deg C): 227.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-011 (Modified Grain method) Subcooled liquid VP: 4.2E-009 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): 440.2 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1564.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.448E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5108 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6042 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5614 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6202 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2320 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): 5.6E-007 Pa (4.2E-009 mm Hg) Log Koa (Koawin est ): 13.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36 Octanol/air (Koa) model: 22.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.6933 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1759 Log Koc: 3.245 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 = 0.558 (BCF = 3.614) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.041E+011 hours (4.336E+009 days) Half-Life from Model Lake : 1.135E+012 hours (4.73E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.21e-005 0.991 1000 Water 33.9 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 0.0963 3.89e+004 0 Persistence Time: 2.24e+003 hr
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