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N-[4-(Benzyloxy)phenyl]-6,7-dimethoxy-4-quinazolinamine
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OCC4=CC=CC=C4)OC
InChI=1S/C23H21N3O3/c1-27-21-12-19-20(13-22(21)28-2)24-15-25-23(19)26-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,25,26)
DNOKYISWMVFYFA-UHFFFAOYSA-N
CSID:8018921, http://www.chemspider.com/Chemical-Structure.8018921.html (accessed 17:14, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.23 (Adapted Stein & Brown method) Melting Pt (deg C): 226.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.96E-009 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): 0.2602 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.759E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -13.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8532 Biowin2 (Non-Linear Model) : 0.9844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0557 (months ) Biowin4 (Primary Survey Model) : 3.4166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0312 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0011 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): 6.61E-007 Pa (4.96E-009 mm Hg) Log Koa (Koawin est ): 18.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54 Octanol/air (Koa) model: 4.69E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.9727 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.719 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.51E+005 Log Koc: 5.179 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 = 3.040 (BCF = 1097) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 9.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+012 hours (5.174E+010 days) Half-Life from Model Lake : 1.355E+013 hours (5.645E+011 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 1.01e-006 0.757 1000 Water 6.67 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.35e+003 hr
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