4-(5,6-Dichloro-1H-indol-2-yl)-3-ethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide
CCOC1=C(C=CC(=C1)C(=O)NC2CC(NC(C2)(C)C)(C)C)C3=CC4=CC(=C(C=C4N3)Cl)Cl
InChI=1S/C26H31Cl2N3O2/c1-6-33-23-11-15(24(32)29-17-13-25(2,3)31-26(4,5)14-17)7-8-18(23)22-10-16-9-19(27)20(28)12-21(16)30-22/h7-12,17,30-31H,6,13-14H2,1-5H3,(H,29,32)
VNVUDBDBNZARAF-UHFFFAOYSA-N
CSID:8045788, http://www.chemspider.com/Chemical-Structure.8045788.html (accessed 11:19, Mar 29, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.95 (Adapted Stein & Brown method) Melting Pt (deg C): 291.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.002555 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.094E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -16.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2782 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1944 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0856 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9945 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): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 22.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 9.23E+009 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 = 131.9147 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.973 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 : 4.247E+006 Log Koc: 6.628 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 = 4.278 (BCF = 1.898e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.739E+014 hours (2.808E+013 days) Half-Life from Model Lake : 7.352E+015 hours (3.063E+014 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 3.13e-006 1.95 1000 Water 0.821 4.32e+003 1000 Soil 55.7 8.64e+003 1000 Sediment 43.5 3.89e+004 0 Persistence Time: 1.42e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight