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3,4,5-Trimethoxy-N-[1-phenoxy-3-(1-pyrrolidinyl)-2-propanyl]benzamide
COc1cc(cc(c1OC)OC)C(=O)NC(CN2CCCC2)COc3ccccc3
InChI=1S/C23H30N2O5/c1-27-20-13-17(14-21(28-2)22(20)29-3)23(26)24-18(15-25-11-7-8-12-25)16-30-19-9-5-4-6-10-19/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3,(H,24,26)
QFSBWEZVTZCUPC-UHFFFAOYSA-N
CSID:187420, http://www.chemspider.com/Chemical-Structure.187420.html (accessed 17:16, May 21, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.76 (Adapted Stein & Brown method) Melting Pt (deg C): 239.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-012 (Modified Grain method) Subcooled liquid VP: 9.76E-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): 7.662 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.374E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -15.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2108 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7637 (months ) Biowin4 (Primary Survey Model) : 3.4805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4875 Biowin6 (MITI Non-Linear Model): 0.1826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3771 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): 1.3E-007 Pa (9.76E-010 mm Hg) Log Koa (Koawin est ): 18.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: 1.77E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.3798 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.655E+005 Log Koc: 5.424 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 = 1.565 (BCF = 36.69) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.027E+014 hours (1.678E+013 days) Half-Life from Model Lake : 4.393E+015 hours (1.83E+014 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 2.21e-008 1.03 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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