Try beta.chemspider
3,4,5-Triethoxy-N-{[2-(1-piperidinyl)phenyl]carbamothioyl}benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)Nc2ccccc2N3CCCCC3
InChI=1S/C25H33N3O4S/c1-4-30-21-16-18(17-22(31-5-2)23(21)32-6-3)24(29)27-25(33)26-19-12-8-9-13-20(19)28-14-10-7-11-15-28/h8-9,12-13,16-17H,4-7,10-11,14-15H2,1-3H3,(H2,26,27,29,33)
QHFNQZMNXHKIEG-UHFFFAOYSA-N
CSID:2250208, http://www.chemspider.com/Chemical-Structure.2250208.html (accessed 09:53, May 5, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.94 (Adapted Stein & Brown method) Melting Pt (deg C): 276.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.92E-012 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): 0.008299 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7505e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.945E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -13.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1338 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6194 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3606 Biowin6 (MITI Non-Linear Model): 0.0503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1739 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): 1.06E-009 Pa (7.92E-012 mm Hg) Log Koa (Koawin est ): 19.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 1.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.6274 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.584E+004 Log Koc: 4.554 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 = 3.914 (BCF = 8200) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 4.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.864E+012 hours (1.193E+011 days) Half-Life from Model Lake : 3.124E+013 hours (1.302E+012 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.000101 1.03 1000 Water 1.22 4.32e+003 1000 Soil 60.6 8.64e+003 1000 Sediment 38.2 3.89e+004 0 Persistence Time: 1.28e+004 hr
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