Try beta.chemspider
N-(3-Hydroxy-2-{[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino}phenyl)-4-methoxybenzamide
CN1CCCN(CC1)c2ccc(cc2)C(=O)Nc3c(cccc3O)NC(=O)c4ccc(cc4)OC
InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
IJNIQYINMSGIPS-UHFFFAOYSA-N
CSID:8088422, http://www.chemspider.com/Chemical-Structure.8088422.html (accessed 13:16, May 11, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.30 (Adapted Stein & Brown method) Melting Pt (deg C): 322.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-019 (Modified Grain method) Subcooled liquid VP: 7.3E-016 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): 4.814 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.164E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -21.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7791 Biowin2 (Non-Linear Model) : 0.5899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5307 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1668 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9996 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): 9.73E-014 Pa (7.3E-016 mm Hg) Log Koa (Koawin est ): 23.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+007 Octanol/air (Koa) model: 1.94E+011 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 = 312.3835 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.653 Min 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 : 1.547E+005 Log Koc: 5.189 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 = 1.405 (BCF = 25.43) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.66E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.683E+019 hours (3.201E+018 days) Half-Life from Model Lake : 8.382E+020 hours (3.492E+019 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 1.3e-007 0.822 1000 Water 9.16 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 0.135 3.89e+004 0 Persistence Time: 5.58e+003 hr
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