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N-Cyclohexyl-4-(1H-imidazol-5-yl)-1-piperidinecarbothioamide
c1c([nH]cn1)C2CCN(CC2)C(=S)NC3CCCCC3
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
QKDDJDBFONZGBW-UHFFFAOYSA-N
CSID:2300031, http://www.chemspider.com/Chemical-Structure.2300031.html (accessed 14:57, Apr 25, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.86 (Adapted Stein & Brown method) Melting Pt (deg C): 206.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-010 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 275.2 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.844E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -8.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8731 Biowin2 (Non-Linear Model) : 0.8932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4238 (weeks-months) Biowin4 (Primary Survey Model) : 3.5627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1654 Biowin6 (MITI Non-Linear Model): 0.0738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0447 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): 7.85E-006 Pa (5.89E-008 mm Hg) Log Koa (Koawin est ): 11.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.382 Octanol/air (Koa) model: 0.0493 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.798 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.8989 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.913 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.1 Log Koc: 2.713 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 = 1.736 (BCF = 54.42) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.689E+006 hours (2.37E+005 days) Half-Life from Model Lake : 6.206E+007 hours (2.586E+006 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0167 0.93 1000 Water 14.9 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.488 8.1e+003 0 Persistence Time: 1.4e+003 hr
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