Try beta.chemspider
N-(2,4-Dimethoxyphenyl)-2-(1-piperidinyl)-4-quinazolinamine
COc1ccc(c(c1)OC)Nc2c3ccccc3nc(n2)N4CCCCC4
InChI=1S/C21H24N4O2/c1-26-15-10-11-18(19(14-15)27-2)22-20-16-8-4-5-9-17(16)23-21(24-20)25-12-6-3-7-13-25/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,23,24)
LGDUDVWTXMUQAW-UHFFFAOYSA-N
CSID:1075924, http://www.chemspider.com/Chemical-Structure.1075924.html (accessed 13:00, Apr 25, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.53 (Adapted Stein & Brown method) Melting Pt (deg C): 213.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-010 (Modified Grain method) Subcooled liquid VP: 2.51E-008 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): 0.06463 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3989 Biowin2 (Non-Linear Model) : 0.1419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8878 (months ) Biowin4 (Primary Survey Model) : 3.0798 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0672 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5878 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): 3.35E-006 Pa (2.51E-008 mm Hg) Log Koa (Koawin est ): 15.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.896 Octanol/air (Koa) model: 285 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 427.2664 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.024 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.557E+004 Log Koc: 4.408 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 = 3.713 (BCF = 5160) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.891E+007 hours (4.121E+006 days) Half-Life from Model Lake : 1.079E+009 hours (4.496E+007 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00138 0.601 1000 Water 3.33 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.3 1.3e+004 0 Persistence Time: 4.43e+003 hr
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