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N-[5-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-2-(1-piperidinyl)phenyl]-2-phenoxyacetamide
Cn1c(=O)c2ccccc2c(n1)c3ccc(c(c3)NC(=O)COc4ccccc4)N5CCCCC5
InChI=1S/C28H28N4O3/c1-31-28(34)23-13-7-6-12-22(23)27(30-31)20-14-15-25(32-16-8-3-9-17-32)24(18-20)29-26(33)19-35-21-10-4-2-5-11-21/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3,(H,29,33)
DWMDPIRBOTVSHA-UHFFFAOYSA-N
CSID:1102203, http://www.chemspider.com/Chemical-Structure.1102203.html (accessed 20:32, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.71 (Adapted Stein & Brown method) Melting Pt (deg C): 305.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-016 (Modified Grain method) Subcooled liquid VP: 1.81E-013 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): 0.1885 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.317E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -13.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7894 Biowin2 (Non-Linear Model) : 0.7049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8186 (months ) Biowin4 (Primary Survey Model) : 3.1712 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1977 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2093 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): 2.41E-011 Pa (1.81E-013 mm Hg) Log Koa (Koawin est ): 18.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+005 Octanol/air (Koa) model: 4.6E+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 = 162.8308 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 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 : 8.135E+005 Log Koc: 5.910 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 = 2.708 (BCF = 511.1) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 3.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.611E+012 hours (1.504E+011 days) Half-Life from Model Lake : 3.939E+013 hours (1.641E+012 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0121 1.58 1000 Water 9.1 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 7.63 1.3e+004 0 Persistence Time: 2.53e+003 hr
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