Try beta.chemspider
2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl 1-piperidinecarbodithioate
Cc1cccc(c1NC(=O)CSC(=S)N2CCCCC2)C
InChI=1S/C16H22N2OS2/c1-12-7-6-8-13(2)15(12)17-14(19)11-21-16(20)18-9-4-3-5-10-18/h6-8H,3-5,9-11H2,1-2H3,(H,17,19)
LHPXUAJMWVMYSB-UHFFFAOYSA-N
CSID:1432123, http://www.chemspider.com/Chemical-Structure.1432123.html (accessed 15:01, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.39 (Adapted Stein & Brown method) Melting Pt (deg C): 209.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-010 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 75.7 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1562.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.489E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -9.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9930 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2359 (months ) Biowin4 (Primary Survey Model) : 3.6445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0915 Biowin6 (MITI Non-Linear Model): 0.0525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3357 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): 5.37E-006 Pa (4.03E-008 mm Hg) Log Koa (Koawin est ): 11.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.558 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7017 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1106 Log Koc: 3.044 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 = 1.173 (BCF = 14.91) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.548E+007 hours (3.562E+006 days) Half-Life from Model Lake : 9.325E+008 hours (3.885E+007 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 0.0022 2.18 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.26e+003 hr
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