Try beta.chemspider
N-{1-[(2-Furylmethyl)carbamothioyl]-4-piperidinyl}-4-methoxybenzamide
COc1ccc(cc1)C(=O)NC2CCN(CC2)/C(=N\Cc3ccco3)/S
InChI=1S/C19H23N3O3S/c1-24-16-6-4-14(5-7-16)18(23)21-15-8-10-22(11-9-15)19(26)20-13-17-3-2-12-25-17/h2-7,12,15H,8-11,13H2,1H3,(H,20,26)(H,21,23)
ZLVVNKJFAFIYQV-UHFFFAOYSA-N
CSID:2469853, http://www.chemspider.com/Chemical-Structure.2469853.html (accessed 17:41, Apr 27, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.92 (Adapted Stein & Brown method) Melting Pt (deg C): 232.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-011 (Modified Grain method) Subcooled liquid VP: 2.21E-009 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): 24.33 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.605E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -13.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1220 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2073 (months ) Biowin4 (Primary Survey Model) : 3.7969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1431 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3172 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): 2.95E-007 Pa (2.21E-009 mm Hg) Log Koa (Koawin est ): 16.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 4.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.4828 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.629 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8141 Log Koc: 3.911 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 = 1.341 (BCF = 21.91) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.088E+012 hours (8.698E+010 days) Half-Life from Model Lake : 2.277E+013 hours (9.489E+011 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 1.84e-006 0.854 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight