Try beta.chemspider
4-Benzyl-N-(3-chlorophenyl)-1-piperidinecarbothioamide
c1ccc(cc1)CC2CCN(CC2)C(=S)Nc3cccc(c3)Cl
InChI=1S/C19H21ClN2S/c20-17-7-4-8-18(14-17)21-19(23)22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,23)
FNOGEVXKWFAOTG-UHFFFAOYSA-N
CSID:1798626, http://www.chemspider.com/Chemical-Structure.1798626.html (accessed 15:12, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.27 (Adapted Stein & Brown method) Melting Pt (deg C): 186.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-009 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 0.8168 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.473E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -5.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7938 Biowin2 (Non-Linear Model) : 0.7619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1233 (months ) Biowin4 (Primary Survey Model) : 3.3266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0715 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3371 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): 6.45E-005 Pa (4.84E-007 mm Hg) Log Koa (Koawin est ): 11.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0465 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.8063 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.85E+004 Log Koc: 4.455 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 = 3.735 (BCF = 5431) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 3.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.161E+004 hours (1317 days) Half-Life from Model Lake : 3.45E+005 hours (1.437E+004 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0235 1.98 1000 Water 3.87 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 52.8 1.3e+004 0 Persistence Time: 3.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight