Try beta.chemspider
3-(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
COc1ccc(cc1OC)CCNC(=O)CCn2c(=O)c3cc(c(cc3[nH]c2=O)OC)OC
InChI=1S/C23H27N3O7/c1-30-17-6-5-14(11-18(17)31-2)7-9-24-21(27)8-10-26-22(28)15-12-19(32-3)20(33-4)13-16(15)25-23(26)29/h5-6,11-13H,7-10H2,1-4H3,(H,24,27)(H,25,29)
GNFHEHYJOWHXTC-UHFFFAOYSA-N
CSID:2492507, http://www.chemspider.com/Chemical-Structure.2492507.html (accessed 21:32, Apr 26, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.85 (Adapted Stein & Brown method) Melting Pt (deg C): 317.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-017 (Modified Grain method) Subcooled liquid VP: 3.59E-014 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): 77.57 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.412E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -20.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3222 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8266 (months ) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.0652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1410 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): 4.79E-012 Pa (3.59E-014 mm Hg) Log Koa (Koawin est ): 22.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+005 Octanol/air (Koa) model: 2.48E+009 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 = 231.4737 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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 : 6877 Log Koc: 3.837 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 = 0.415 (BCF = 2.598) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 6.82E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.836E+019 hours (7.651E+017 days) Half-Life from Model Lake : 2.003E+020 hours (8.346E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.01e-008 1.11 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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