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- Double-bond stereo
(2E)-2-(1-{5-[(2-Isopropoxyethoxy)methyl]-2-oxotetrahydro-3-furanyl}-2-propanylidene)hydrazinecarbothioamide
CC(C)OCCOCC1CC(C(=O)O1)C/C(=N/NC(=S)N)/C
InChI=1S/C14H25N3O4S/c1-9(2)20-5-4-19-8-12-7-11(13(18)21-12)6-10(3)16-17-14(15)22/h9,11-12H,4-8H2,1-3H3,(H3,15,17,22)/b16-10+
TXOIYQKACBWDQF-MHWRWJLKSA-N
CSID:4747659, http://www.chemspider.com/Chemical-Structure.4747659.html (accessed 18:16, May 21, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.92 (Adapted Stein & Brown method) Melting Pt (deg C): 174.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-009 (Modified Grain method) Subcooled liquid VP: 3.31E-007 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): 427.7 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 475.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.615E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -10.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2794 Biowin2 (Non-Linear Model) : 0.1436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.7845 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3923 Biowin6 (MITI Non-Linear Model): 0.0936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4162 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): 4.41E-005 Pa (3.31E-007 mm Hg) Log Koa (Koawin est ): 12.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.068 Octanol/air (Koa) model: 0.317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.711 Mackay model : 0.845 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2644 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.03 Log Koc: 1.205 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 = 0.447 (BCF = 2.801) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 5.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+009 hours (7.579E+007 days) Half-Life from Model Lake : 1.984E+010 hours (8.268E+008 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.83e-005 2.08 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
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