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N-(4-amino-5-cyano-6-ethoxy-2-pyridyl)-2-(2,5-dimethoxyphenyl)acetamide
CCOC1=C(C(=CC(=N1)NC(=O)CC2=C(C=CC(=C2)OC)OC)N)C#N
InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
KQMPRSZTUSSXND-UHFFFAOYSA-N
CSID:9799348, http://www.chemspider.com/Chemical-Structure.9799348.html (accessed 15:14, Jun 16, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.46 (Adapted Stein & Brown method) Melting Pt (deg C): 244.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-012 (Modified Grain method) Subcooled liquid VP: 5.17E-010 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): 20.5 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 221.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.987E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -18.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1571 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6767 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2725 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4493 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): 6.89E-008 Pa (5.17E-010 mm Hg) Log Koa (Koawin est ): 21.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.5 Octanol/air (Koa) model: 3.82E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5331 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 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 : 4799 Log Koc: 3.681 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 = 1.263 (BCF = 18.31) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 5.58E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+017 hours (8.253E+015 days) Half-Life from Model Lake : 2.161E+018 hours (9.004E+016 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 4.37e-011 1.23 1000 Water 11.5 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 4.9e+003 hr
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