Try beta.chemspider
Methyl (4-{[(4-benzyl-1-piperidinyl)carbonothioyl]amino}phenyl)acetate
COC(=O)Cc1ccc(cc1)NC(=S)N2CCC(CC2)Cc3ccccc3
InChI=1S/C22H26N2O2S/c1-26-21(25)16-18-7-9-20(10-8-18)23-22(27)24-13-11-19(12-14-24)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)
HHUVCGVYOXGOFV-UHFFFAOYSA-N
CSID:1089094, http://www.chemspider.com/Chemical-Structure.1089094.html (accessed 16:51, May 21, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.55 (Adapted Stein & Brown method) Melting Pt (deg C): 209.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-010 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 1.441 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.645E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1872 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3122 (weeks-months) Biowin4 (Primary Survey Model) : 3.5981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0988 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9644 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): 5.64E-006 Pa (4.23E-008 mm Hg) Log Koa (Koawin est ): 13.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.532 Octanol/air (Koa) model: 7.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.2999 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+004 Log Koc: 4.173 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.306 (BCF = 2024) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.386E+006 hours (3.911E+005 days) Half-Life from Model Lake : 1.024E+008 hours (4.266E+006 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0144 1.78 1000 Water 7.87 900 1000 Soil 64.6 1.8e+003 1000 Sediment 27.6 8.1e+003 0 Persistence Time: 2.11e+003 hr
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