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5-(Dimethylamino)-N-[5-(N''-methylcarbamimidamido)-1-oxo-1-(1-piperidinyl)-2-pentanyl]-1-naphthalenesulfonamide
C/N=C(/N)\NCCCC(C(=O)N1CCCCC1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
InChI=1S/C24H36N6O3S/c1-26-24(25)27-15-9-12-20(23(31)30-16-5-4-6-17-30)28-34(32,33)22-14-8-10-18-19(22)11-7-13-21(18)29(2)3/h7-8,10-11,13-14,20,28H,4-6,9,12,15-17H2,1-3H3,(H3,25,26,27)
NISSHAOYURYJAF-UHFFFAOYSA-N
CSID:8181308, http://www.chemspider.com/Chemical-Structure.8181308.html (accessed 07:49, May 13, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.30 (Adapted Stein & Brown method) Melting Pt (deg C): 286.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-015 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 11.54 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9711.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.632E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -20.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5198 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8103 (months ) Biowin4 (Primary Survey Model) : 3.0602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4531 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3059 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): 3.05E-010 Pa (2.29E-012 mm Hg) Log Koa (Koawin est ): 22.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+003 Octanol/air (Koa) model: 1.17E+010 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 = 229.9518 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 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 : 3.583E+006 Log Koc: 6.554 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 = 0.982 (BCF = 9.594) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 7.76E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.668E+019 hours (6.949E+017 days) Half-Life from Model Lake : 1.819E+020 hours (7.581E+018 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 4.11e-010 1.12 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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