6-({2-(2-Chlorophenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl}methyl)-2-pyridinamine
C1=CC=C(C(=C1)C2=CC=C(N2CC3=NC(=CC=C3)N)C4=CC=C(C=C4)OC5=CN=CN=C5)Cl
InChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21/h1-15,17H,16H2,(H2,28,31)
MNZJYJDKCYJKMU-UHFFFAOYSA-N
CSID:9736312, http://www.chemspider.com/Chemical-Structure.9736312.html (accessed 02:28, Apr 18, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.21 (Adapted Stein & Brown method) Melting Pt (deg C): 279.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-015 (Modified Grain method) Subcooled liquid VP: 5.41E-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): 0.0143 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.488E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -16.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0926 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5822 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5523 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5591 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): 7.21E-010 Pa (5.41E-012 mm Hg) Log Koa (Koawin est ): 22.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E+003 Octanol/air (Koa) model: 1.14E+010 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 = 177.0724 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.855E+006 Log Koc: 6.836 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 = 3.802 (BCF = 6336) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 3.74E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.335E+015 hours (1.39E+014 days) Half-Life from Model Lake : 3.639E+016 hours (1.516E+015 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 1.34e-007 1.45 1000 Water 1.39 4.32e+003 1000 Soil 63.2 8.64e+003 1000 Sediment 35.4 3.89e+004 0 Persistence Time: 1.25e+004 hr
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