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N-[2-(3,4-Dimethoxyphenyl)acetoxy]-4-pyridinecarboximidamide
COc1ccc(cc1OC)CC(=O)O/N=C(/c2ccncc2)\N
InChI=1S/C16H17N3O4/c1-21-13-4-3-11(9-14(13)22-2)10-15(20)23-19-16(17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3,(H2,17,19)
XTPNNJBTLCHIGP-UHFFFAOYSA-N
CSID:2162674, http://www.chemspider.com/Chemical-Structure.2162674.html (accessed 04:00, May 23, 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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.77 (Adapted Stein & Brown method) Melting Pt (deg C): 169.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-008 (Modified Grain method) Subcooled liquid VP: 1.65E-006 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): 3412 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5564.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.469E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -13.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7613 Biowin2 (Non-Linear Model) : 0.8772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0971 (months ) Biowin4 (Primary Survey Model) : 3.4598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1336 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8842 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): 0.00022 Pa (1.65E-006 mm Hg) Log Koa (Koawin est ): 13.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 24.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.33 Mackay model : 0.522 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6171 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.350 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8579 Log Koc: 3.933 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.103E+000 L/mol-sec Kb Half-Life at pH 8: 7.272 days Kb Half-Life at pH 7: 72.725 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.55 (estimated) Volatilization from Water: Henry LC: 8.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.175E+012 hours (4.895E+010 days) Half-Life from Model Lake : 1.282E+013 hours (5.34E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.62e-008 4.7 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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