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- Double-bond stereo
(2E)-2-(5-Methyl-2-hexanylidene)-N-[2-(4-morpholinyl)-5-(4-morpholinylsulfonyl)phenyl]hydrazinecarbothioamide
O=S(=O)(N1CCOCC1)c3ccc(N2CCOCC2)c(NC(=S)N/N=C(\C)CCC(C)C)c3
InChI=1S/C22H35N5O4S2/c1-17(2)4-5-18(3)24-25-22(32)23-20-16-19(33(28,29)27-10-14-31-15-11-27)6-7-21(20)26-8-12-30-13-9-26/h6-7,16-17H,4-5,8-15H2,1-3H3,(H2,23,25,32)/b24-18+
XUOGQPLABLJPEF-HKOYGPOVSA-N
CSID:7924576, http://www.chemspider.com/Chemical-Structure.7924576.html (accessed 08:40, Apr 28, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.30 (Adapted Stein & Brown method) Melting Pt (deg C): 267.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-014 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.09921 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -13.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1792 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7730 (months ) Biowin4 (Primary Survey Model) : 3.0277 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4918 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9201 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): 3.47E-009 Pa (2.6E-011 mm Hg) Log Koa (Koawin est ): 18.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 865 Octanol/air (Koa) model: 5.78E+005 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 = 269.6855 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.556 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 : 1604 Log Koc: 3.205 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 = 2.792 (BCF = 619.9) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 3.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.628E+012 hours (1.512E+011 days) Half-Life from Model Lake : 3.958E+013 hours (1.649E+012 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 9.97e-005 0.952 1000 Water 7.6 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.24 1.3e+004 0 Persistence Time: 3.11e+003 hr
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