Try beta.chemspider
N-[2-(2-{[2-(4-Morpholinyl)-1,3-thiazol-4-yl]carbonyl}hydrazino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
c1cc2c(cc1C(=O)NCC(=O)NNC(=O)c3csc(n3)N4CCOCC4)OCO2
InChI=1S/C18H19N5O6S/c24-15(8-19-16(25)11-1-2-13-14(7-11)29-10-28-13)21-22-17(26)12-9-30-18(20-12)23-3-5-27-6-4-23/h1-2,7,9H,3-6,8,10H2,(H,19,25)(H,21,24)(H,22,26)
PCTPCJYDWSPIGG-UHFFFAOYSA-N
CSID:10978344, http://www.chemspider.com/Chemical-Structure.10978344.html (accessed 01:26, May 14, 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) = -1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.84 (Adapted Stein & Brown method) Melting Pt (deg C): 320.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-017 (Modified Grain method) Subcooled liquid VP: 2.33E-014 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): 851.8 log Kow used: -1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.181E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.13 (KowWin est) Log Kaw used: -24.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0172 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8546 (months ) Biowin4 (Primary Survey Model) : 3.1960 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5324 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0989 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): 3.11E-012 Pa (2.33E-014 mm Hg) Log Koa (Koawin est ): 23.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+005 Octanol/air (Koa) model: 1E+011 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 = 97.3456 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 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 : 10 Log Koc: 1.000 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: -1.13 (estimated) Volatilization from Water: Henry LC: 4.44E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.749E+023 hours (1.145E+022 days) Half-Life from Model Lake : 2.998E+024 hours (1.249E+023 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 5.15e-012 2.64 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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