Try beta.chemspider
3-{[4-({2-[(Diaminomethylene)amino]ethyl}amino)-3-nitrobenzoyl]amino}-N-(phenylsulfonyl)alanine
O=S(=O)(c1ccccc1)NC(C(=O)O)CNC(=O)c2ccc(NCC/N=C(\N)N)c(c2)[N+]([O-])=O
InChI=1S/C19H23N7O7S/c20-19(21)23-9-8-22-14-7-6-12(10-16(14)26(30)31)17(27)24-11-15(18(28)29)25-34(32,33)13-4-2-1-3-5-13/h1-7,10,15,22,25H,8-9,11H2,(H,24,27)(H,28,29)(H4,20,21,23)
BEXBLQZHPZSWKZ-UHFFFAOYSA-N
CSID:8046020, http://www.chemspider.com/Chemical-Structure.8046020.html (accessed 21:30, Jul 1, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 768.38 (Adapted Stein & Brown method) Melting Pt (deg C): 337.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.63E-019 (Modified Grain method) Subcooled liquid VP: 2.38E-015 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): 106.9 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9606e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.027E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -28.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3847 Biowin2 (Non-Linear Model) : 0.0362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1365 (months ) Biowin4 (Primary Survey Model) : 3.5149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6302 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6700 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): 3.17E-013 Pa (2.38E-015 mm Hg) Log Koa (Koawin est ): 27.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+006 Octanol/air (Koa) model: 2.43E+015 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 = 86.4837 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.484 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 : 1795 Log Koc: 3.254 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: -0.52 (estimated) Volatilization from Water: Henry LC: 7.47E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+027 hours (7.255E+025 days) Half-Life from Model Lake : 1.899E+028 hours (7.914E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.47e-015 2.97 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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