3-(3-Chlorophenyl)-1-(3-methoxybenzyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
COc1cccc(c1)CN(c2nnc3n2CCCCC3)C(=O)Nc4cccc(c4)Cl
InChI=1S/C22H24ClN5O2/c1-30-19-10-5-7-16(13-19)15-28(22(29)24-18-9-6-8-17(23)14-18)21-26-25-20-11-3-2-4-12-27(20)21/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,24,29)
BBYMIFDUIRPVTQ-UHFFFAOYSA-N
CSID:3939735, http://www.chemspider.com/Chemical-Structure.3939735.html (accessed 12:33, Apr 19, 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) = 6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.57 (Adapted Stein & Brown method) Melting Pt (deg C): 251.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-013 (Modified Grain method) Subcooled liquid VP: 2.1E-010 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): 0.002929 log Kow used: 6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.389E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.86 (KowWin est) Log Kaw used: -11.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5489 Biowin2 (Non-Linear Model) : 0.0971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9184 (months ) Biowin4 (Primary Survey Model) : 3.0765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3199 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8404 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): 2.8E-008 Pa (2.1E-010 mm Hg) Log Koa (Koawin est ): 18.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 107 Octanol/air (Koa) model: 7.83E+005 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 = 94.7383 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.355 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 : 8.684E+005 Log Koc: 5.939 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 = 4.582 (BCF = 3.816e+004) log Kow used: 6.86 (estimated) Volatilization from Water: Henry LC: 5.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+010 hours (9.071E+008 days) Half-Life from Model Lake : 2.375E+011 hours (9.896E+009 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.000866 2.71 1000 Water 1.36 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.6 1.3e+004 0 Persistence Time: 6e+003 hr
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