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1-(2-methoxyphenyl)-N,N-dimethyl-N'-[2-(trifluoromethyl)quinazolin-4-yl]ethane-1,2-diamine
CN(C)C(CNc1c2ccccc2nc(n1)C(F)(F)F)c3ccccc3OC
InChI=1S/C20H21F3N4O/c1-27(2)16(14-9-5-7-11-17(14)28-3)12-24-18-13-8-4-6-10-15(13)25-19(26-18)20(21,22)23/h4-11,16H,12H2,1-3H3,(H,24,25,26)
MAEZHFBYVHNPBQ-UHFFFAOYSA-N
CSID:11010858, http://www.chemspider.com/Chemical-Structure.11010858.html (accessed 19:23, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.88 (Adapted Stein & Brown method) Melting Pt (deg C): 190.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-009 (Modified Grain method) Subcooled liquid VP: 4.41E-007 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): 10.6 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.979E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -12.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2658 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3756 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6908 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3379 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2817 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): 5.88E-005 Pa (4.41E-007 mm Hg) Log Koa (Koawin est ): 16.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.051 Octanol/air (Koa) model: 1.34E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2005 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.931E+005 Log Koc: 5.595 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 = 2.481 (BCF = 302.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 6.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.915E+011 hours (7.98E+009 days) Half-Life from Model Lake : 2.089E+012 hours (8.706E+010 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 3.56e-008 4 1000 Water 3.93 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.37 3.89e+004 0 Persistence Time: 8.22e+003 hr
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