N-(3-Chlorophenyl)-3-(3-pyridinyl)-1H-pyrrolo[1,2-c][1,3]thiazole-7-carboxamide
c1cc(cc(c1)Cl)NC(=O)c2ccn3c2CSC3c4cccnc4
InChI=1S/C18H14ClN3OS/c19-13-4-1-5-14(9-13)21-17(23)15-6-8-22-16(15)11-24-18(22)12-3-2-7-20-10-12/h1-10,18H,11H2,(H,21,23)
MJGVBIXLFIUPQU-UHFFFAOYSA-N
CSID:129142, http://www.chemspider.com/Chemical-Structure.129142.html (accessed 00:32, Apr 20, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.64 (Adapted Stein & Brown method) Melting Pt (deg C): 228.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-011 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 189.7 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.776E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -15.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4513 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9378 (months ) Biowin4 (Primary Survey Model) : 3.3557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2305 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4215 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): 4.81E-007 Pa (3.61E-009 mm Hg) Log Koa (Koawin est ): 18.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23 Octanol/air (Koa) model: 7.96E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.8260 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.556E+004 Log Koc: 4.878 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 = 1.805 (BCF = 63.88) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.242E+013 hours (3.434E+012 days) Half-Life from Model Lake : 8.991E+014 hours (3.746E+013 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 2.46e-008 1.74 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight