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5-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-N-methyl-2-pyrazinecarboxamide
CNC(=O)C1=CN=C(C=N1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2
InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
DGWKVXVCPCPOAK-UHFFFAOYSA-N
CSID:8648620, http://www.chemspider.com/Chemical-Structure.8648620.html (accessed 11:46, Apr 24, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.49 (Adapted Stein & Brown method) Melting Pt (deg C): 224.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-011 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 1.293 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.618E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -12.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7166 Biowin2 (Non-Linear Model) : 0.6728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0532 (months ) Biowin4 (Primary Survey Model) : 3.3338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0866 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9203 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): 8.24E-007 Pa (6.18E-009 mm Hg) Log Koa (Koawin est ): 16.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.64 Octanol/air (Koa) model: 2.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.6154 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.797 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1478 Log Koc: 3.170 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 = 2.605 (BCF = 402.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 5.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.984E+011 hours (8.267E+009 days) Half-Life from Model Lake : 2.164E+012 hours (9.018E+010 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 5.36e-006 0.596 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
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