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Methyl 2-({2-[2-(1H-pyrrol-1-yl)benzoyl]hydrazino}sulfonyl)benzoate
COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c2ccccc2n3cccc3
InChI=1S/C19H17N3O5S/c1-27-19(24)15-9-3-5-11-17(15)28(25,26)21-20-18(23)14-8-2-4-10-16(14)22-12-6-7-13-22/h2-13,21H,1H3,(H,20,23)
LNYMDJXKMAYTMZ-UHFFFAOYSA-N
CSID:1222538, http://www.chemspider.com/Chemical-Structure.1222538.html (accessed 03:39, Jul 9, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.66 (Adapted Stein & Brown method) Melting Pt (deg C): 265.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-014 (Modified Grain method) Subcooled liquid VP: 3.24E-011 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): 45.13 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.652E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -17.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7316 Biowin2 (Non-Linear Model) : 0.8048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4567 (weeks-months) Biowin4 (Primary Survey Model) : 3.5004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4064 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2168 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): 4.32E-009 Pa (3.24E-011 mm Hg) Log Koa (Koawin est ): 19.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 694 Octanol/air (Koa) model: 1.9E+007 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 = 118.9394 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.079 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.286E+004 Log Koc: 4.359 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.955 (BCF = 9.009) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 4.46E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.624E+016 hours (1.093E+015 days) Half-Life from Model Lake : 2.862E+017 hours (1.193E+016 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 2.05e-008 2.16 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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