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[5-(4-Nitrophenyl)-2-furyl](1-piperidinyl)methanethione
c1cc(ccc1c2ccc(o2)C(=S)N3CCCCC3)[N+](=O)[O-]
InChI=1S/C16H16N2O3S/c19-18(20)13-6-4-12(5-7-13)14-8-9-15(21-14)16(22)17-10-2-1-3-11-17/h4-9H,1-3,10-11H2
PVTZGVLYRYULBL-UHFFFAOYSA-N
CSID:675981, http://www.chemspider.com/Chemical-Structure.675981.html (accessed 02:02, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.25 (Adapted Stein & Brown method) Melting Pt (deg C): 189.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-009 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 4.249 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.406E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -7.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5020 Biowin2 (Non-Linear Model) : 0.2140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2762 (weeks-months) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1421 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1185 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): 6.11E-005 Pa (4.58E-007 mm Hg) Log Koa (Koawin est ): 12.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0491 Octanol/air (Koa) model: 0.466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.64 Mackay model : 0.797 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.2198 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.017E+004 Log Koc: 4.305 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 = 2.891 (BCF = 778) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 5.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+006 hours (7.367E+004 days) Half-Life from Model Lake : 1.929E+007 hours (8.037E+005 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.011 1.66 1000 Water 10.4 900 1000 Soil 78.4 1.8e+003 1000 Sediment 11.2 8.1e+003 0 Persistence Time: 1.84e+003 hr
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