- 2 of 3 defined stereocentres
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine
CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
HVXKQKFEHMGHSL-GOOCMWNKSA-N
CSID:8633739, http://www.chemspider.com/Chemical-Structure.8633739.html (accessed 16:11, Mar 28, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.24 (Adapted Stein & Brown method) Melting Pt (deg C): 243.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-012 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 0.1183 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -14.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8364 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7871 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5794 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9371 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): 7.85E-008 Pa (5.89E-010 mm Hg) Log Koa (Koawin est ): 20.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.2 Octanol/air (Koa) model: 4.28E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.2784 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.820 Min 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 : 4.887E+005 Log Koc: 5.689 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 = 3.669 (BCF = 4662) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 6.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+013 hours (8.231E+011 days) Half-Life from Model Lake : 2.155E+014 hours (8.979E+012 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 1.87e-007 0.827 1000 Water 1.67 4.32e+003 1000 Soil 66.9 8.64e+003 1000 Sediment 31.4 3.89e+004 0 Persistence Time: 1.18e+004 hr
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