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N-{5-[(Diaminomethylene)amino]-1-(4-methyl-1-piperidinyl)-1-oxo-2-pentanyl}-5-(dimethylamino)-1-naphthalenesulfonamide
CC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2cccc3N(C)C
InChI=1S/C24H36N6O3S/c1-17-12-15-30(16-13-17)23(31)20(9-6-14-27-24(25)26)28-34(32,33)22-11-5-7-18-19(22)8-4-10-21(18)29(2)3/h4-5,7-8,10-11,17,20,28H,6,9,12-16H2,1-3H3,(H4,25,26,27)
JVLBGBDQWIMMLO-UHFFFAOYSA-N
CSID:13085461, http://www.chemspider.com/Chemical-Structure.13085461.html (accessed 21:02, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.01 (Adapted Stein & Brown method) Melting Pt (deg C): 288.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-015 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 12.69 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4163.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.677E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -20.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.857 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) : -0.4603 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1464 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): 2.16E-010 Pa (1.62E-012 mm Hg) Log Koa (Koawin est ): 22.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+004 Octanol/air (Koa) model: 1.77E+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 = 179.9698 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 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 : 3.998E+006 Log Koc: 6.602 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 = 0.945 (BCF = 8.806) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 4.69E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.76E+019 hours (1.15E+018 days) Half-Life from Model Lake : 3.01E+020 hours (1.254E+019 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 3.66e-010 1.43 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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