- Double-bond stereo
3-[({(2E)-2-[(5-Nitro-2-thienyl)methylene]hydrazino}carbonothioyl)amino]benzoic acid
O=[N+]([O-])c2sc(/C=N/NC(=S)Nc1cc(C(=O)O)ccc1)cc2
InChI=1S/C13H10N4O4S2/c18-12(19)8-2-1-3-9(6-8)15-13(22)16-14-7-10-4-5-11(23-10)17(20)21/h1-7H,(H,18,19)(H2,15,16,22)/b14-7+
OQTYAOPSBSQEKM-VGOFMYFVSA-N
CSID:7942221, http://www.chemspider.com/Chemical-Structure.7942221.html (accessed 12:26, Apr 19, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.15 (Adapted Stein & Brown method) Melting Pt (deg C): 229.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 1.532 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.868E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -13.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6627 Biowin2 (Non-Linear Model) : 0.6544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2890 (weeks-months) Biowin4 (Primary Survey Model) : 3.4470 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0254 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2198 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): 4.15E-007 Pa (3.11E-009 mm Hg) Log Koa (Koawin est ): 17.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23 Octanol/air (Koa) model: 4.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.9233 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.8 Log Koc: 2.187 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: 3.76 (estimated) Volatilization from Water: Henry LC: 8.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.35E+012 hours (5.624E+010 days) Half-Life from Model Lake : 1.472E+013 hours (6.135E+011 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 2.58e-006 3.21 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.86e+003 hr
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