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N-(3-Isopropoxypropyl)-4-(4-methylbenzoyl)-1-piperidinecarbothioamide
Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=S)NCCCOC(C)C
InChI=1S/C20H30N2O2S/c1-15(2)24-14-4-11-21-20(25)22-12-9-18(10-13-22)19(23)17-7-5-16(3)6-8-17/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,25)
KZKFSRNKSCJZIR-UHFFFAOYSA-N
CSID:2474704, http://www.chemspider.com/Chemical-Structure.2474704.html (accessed 15:49, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.37 (Adapted Stein & Brown method) Melting Pt (deg C): 192.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-009 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 41.74 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.891E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -9.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4992 Biowin2 (Non-Linear Model) : 0.0599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2378 (months ) Biowin4 (Primary Survey Model) : 3.4296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1435 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8221 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): 4.55E-005 Pa (3.41E-007 mm Hg) Log Koa (Koawin est ): 13.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.066 Octanol/air (Koa) model: 2.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.704 Mackay model : 0.841 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1876 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1007 Log Koc: 3.003 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 = 1.258 (BCF = 18.12) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 9.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+008 hours (5.043E+006 days) Half-Life from Model Lake : 1.32E+009 hours (5.502E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.000189 1.28 1000 Water 9.01 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.08 1.3e+004 0 Persistence Time: 2.84e+003 hr
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