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4-[3-({[2-(3,4,5-Trimethoxybenzoyl)hydrazino]carbonothioyl}amino)propyl]morpholin-4-ium
O=C(c1cc(OC)c(OC)c(OC)c1)NNC(=S)NCCC[NH+]2CCOCC2
InChI=1S/C18H28N4O5S/c1-24-14-11-13(12-15(25-2)16(14)26-3)17(23)20-21-18(28)19-5-4-6-22-7-9-27-10-8-22/h11-12H,4-10H2,1-3H3,(H,20,23)(H2,19,21,28)/p+1
DYMIGDFMGQJUQY-UHFFFAOYSA-O
CSID:6920796, http://www.chemspider.com/Chemical-Structure.6920796.html (accessed 15:32, May 10, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.62 (Adapted Stein & Brown method) Melting Pt (deg C): 248.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-012 (Modified Grain method) Subcooled liquid VP: 2.82E-010 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): 139 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.061E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -19.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6044 Biowin2 (Non-Linear Model) : 0.7181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7955 (months ) Biowin4 (Primary Survey Model) : 3.3916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0143 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3615 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): 3.76E-008 Pa (2.82E-010 mm Hg) Log Koa (Koawin est ): 19.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.8 Octanol/air (Koa) model: 4.66E+006 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 = 384.0578 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.052 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 : 315 Log Koc: 2.498 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: -0.05 (estimated) Volatilization from Water: Henry LC: 1.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+018 hours (4.308E+016 days) Half-Life from Model Lake : 1.128E+019 hours (4.7E+017 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 7.02e-011 0.668 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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