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- Double-bond stereo
N'-[(E)-(5-Nitro-2-furyl)methylene]-1-(2-thienylsulfonyl)-4-piperidinecarbohydrazide
O=S(=O)(N2CCC(C(=O)N/N=C/c1oc([N+]([O-])=O)cc1)CC2)c3sccc3
InChI=1S/C15H16N4O6S2/c20-15(17-16-10-12-3-4-13(25-12)19(21)22)11-5-7-18(8-6-11)27(23,24)14-2-1-9-26-14/h1-4,9-11H,5-8H2,(H,17,20)/b16-10+
PTACDEOTOMRTEP-MHWRWJLKSA-N
CSID:5282423, http://www.chemspider.com/Chemical-Structure.5282423.html (accessed 15:27, May 3, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.09 (Adapted Stein & Brown method) Melting Pt (deg C): 262.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 67.76 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 553.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.611E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -14.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2462 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1181 (months ) Biowin4 (Primary Survey Model) : 3.1443 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5798 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2626 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): 6.43E-009 Pa (4.82E-011 mm Hg) Log Koa (Koawin est ): 15.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 467 Octanol/air (Koa) model: 1E+003 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 = 54.0163 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.376 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 : 7.55E+004 Log Koc: 4.878 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 = 0.371 (BCF = 2.35) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.089E+012 hours (3.37E+011 days) Half-Life from Model Lake : 8.824E+013 hours (3.677E+012 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 4.69e-005 4.75 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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