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N-(6-Chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)Cl)C(=O)CCC3=CC=CC=C3
InChI=1S/C21H24ClN3OS/c1-24(2)13-6-14-25(20(26)12-9-16-7-4-3-5-8-16)21-23-18-11-10-17(22)15-19(18)27-21/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3
KCFPBOJFZSCOAD-UHFFFAOYSA-N
CSID:5544686, http://www.chemspider.com/Chemical-Structure.5544686.html (accessed 00:54, Jul 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.23 (Adapted Stein & Brown method) Melting Pt (deg C): 227.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-011 (Modified Grain method) Subcooled liquid VP: 4.41E-009 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): 0.0487 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.236E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -13.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5614 Biowin2 (Non-Linear Model) : 0.1335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7424 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9563 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2272 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9311 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): 5.88E-007 Pa (4.41E-009 mm Hg) Log Koa (Koawin est ): 19.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1 Octanol/air (Koa) model: 3.93E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.4762 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.742E+006 Log Koc: 6.241 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 = 3.616 (BCF = 4127) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 6.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.927E+012 hours (8.031E+010 days) Half-Life from Model Lake : 2.103E+013 hours (8.761E+011 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 2.19e-007 2.56 1000 Water 1.79 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
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