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N-[4-(1-Azepanyl)phenyl]-N~2~-methyl-N~2~-[(1-phenyl-1H-pyrazol-4-yl)methyl]glycinamide
O=C(Nc1ccc(cc1)N2CCCCCC2)CN(Cc3cn(nc3)c4ccccc4)C
InChI=1S/C25H31N5O/c1-28(18-21-17-26-30(19-21)24-9-5-4-6-10-24)20-25(31)27-22-11-13-23(14-12-22)29-15-7-2-3-8-16-29/h4-6,9-14,17,19H,2-3,7-8,15-16,18,20H2,1H3,(H,27,31)
FBVMHIVRFKVJDW-UHFFFAOYSA-N
CSID:7584538, http://www.chemspider.com/Chemical-Structure.7584538.html (accessed 23:27, Apr 30, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.68 (Adapted Stein & Brown method) Melting Pt (deg C): 261.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.57E-011 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): 1.077 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.346E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -16.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4765 Biowin2 (Non-Linear Model) : 0.0534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7346 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3702 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4940 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): 7.43E-009 Pa (5.57E-011 mm Hg) Log Koa (Koawin est ): 20.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 404 Octanol/air (Koa) model: 1.87E+008 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 = 278.9933 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.603 Min 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 : 3.275E+005 Log Koc: 5.515 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 = 2.316 (BCF = 206.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.481E+015 hours (1.867E+014 days) Half-Life from Model Lake : 4.888E+016 hours (2.037E+015 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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-008 0.92 1000 Water 4.14 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.43 3.89e+004 0 Persistence Time: 8.05e+003 hr
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