Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
N-{(1R)-1-[3-(3-Chloro-4-fluorophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]propyl}-1-butanaminium
Fc3ccc(N/1C(=O)c2c(\N=C\1[C@H]([NH2+]CCCC)CC)cccc2)cc3Cl
InChI=1S/C21H23ClFN3O/c1-3-5-12-24-18(4-2)20-25-19-9-7-6-8-15(19)21(27)26(20)14-10-11-17(23)16(22)13-14/h6-11,13,18,24H,3-5,12H2,1-2H3/p+1/t18-/m1/s1
JBYAZZAKYCZNFQ-GOSISDBHSA-O
CSID:5600832, http://www.chemspider.com/Chemical-Structure.5600832.html (accessed 06:34, Jun 13, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.30 (Adapted Stein & Brown method) Melting Pt (deg C): 214.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-010 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.02713 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.139E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -10.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0429 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9970 (months ) Biowin4 (Primary Survey Model) : 3.6540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0530 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1635 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): 3.01E-006 Pa (2.26E-008 mm Hg) Log Koa (Koawin est ): 16.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.996 Octanol/air (Koa) model: 2.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0922 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.656E+005 Log Koc: 5.219 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 = 3.923 (BCF = 8377) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 2.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.737E+008 hours (2.39E+007 days) Half-Life from Model Lake : 6.258E+009 hours (2.608E+008 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.000291 2.35 1000 Water 2.4 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.4 1.3e+004 0 Persistence Time: 5.21e+003 hr
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