4-Azido-N-(4-{[3-(2-pyridinyldisulfanyl)propanoyl]amino}butyl)benzamide
c1ccnc(c1)SSCCC(=O)NCCCCNC(=O)c2ccc(cc2)N=[N+]=[N-]
InChI=1S/C19H22N6O2S2/c20-25-24-16-8-6-15(7-9-16)19(27)23-13-4-3-11-21-17(26)10-14-28-29-18-5-1-2-12-22-18/h1-2,5-9,12H,3-4,10-11,13-14H2,(H,21,26)(H,23,27)
CECBRBWAUYIOQG-UHFFFAOYSA-N
CSID:2300199, http://www.chemspider.com/Chemical-Structure.2300199.html (accessed 16:52, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 842.04 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-021 (Modified Grain method) Subcooled liquid VP: 2.28E-017 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): 4.503e+004 log Kow used: -3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.624E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.64 (KowWin est) Log Kaw used: -21.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8078 Biowin2 (Non-Linear Model) : 0.6514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9229 (months ) Biowin4 (Primary Survey Model) : 3.6172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0010 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7038 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): 3.04E-015 Pa (2.28E-017 mm Hg) Log Koa (Koawin est ): 18.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E+008 Octanol/air (Koa) model: 2.85E+005 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 = 280.2314 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.481 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 : 7099 Log Koc: 3.851 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 = 0.500 (BCF = 3.162) log Kow used: -3.64 (estimated) Volatilization from Water: Henry LC: 4.82E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.523E+020 hours (1.051E+019 days) Half-Life from Model Lake : 2.753E+021 hours (1.147E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.95e-006 0.916 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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