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4-[(2E)-3-(5-Nitro-2-furyl)-2-propenoyl]-1-(3-thienylmethyl)piperazin-1-ium
[O-][N+](=O)c1oc(cc1)\C=C\C(=O)N3CC[NH+](Cc2ccsc2)CC3
InChI=1S/C16H17N3O4S/c20-15(3-1-14-2-4-16(23-14)19(21)22)18-8-6-17(7-9-18)11-13-5-10-24-12-13/h1-5,10,12H,6-9,11H2/p+1/b3-1+
GIOQLGXVYZUQNO-HNQUOIGGSA-O
CSID:7470833, http://www.chemspider.com/Chemical-Structure.7470833.html (accessed 15:56, Jun 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-010 (Modified Grain method) Subcooled liquid VP: 6.54E-008 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): 76.1 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3078.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.805E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -14.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2820 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9529 (months ) Biowin4 (Primary Survey Model) : 3.1556 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3905 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1323 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): 8.72E-006 Pa (6.54E-008 mm Hg) Log Koa (Koawin est ): 16.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 5.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6540 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.3140 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.432E+004 Log Koc: 4.735 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 = 0.685 (BCF = 4.845) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 6.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+013 hours (7.127E+011 days) Half-Life from Model Lake : 1.866E+014 hours (7.775E+012 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 9.86e-009 1.44 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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