- Charge
- 1 of 1 defined stereocentres
6-{(3-Fluorobenzoyl)[(1R)-1-(4-oxo-1,4-dihydro-2-quinazolinyl)ethyl]amino}-1-hexanaminium
Fc1cccc(c1)C(=O)N(CCCCCC[NH3+])[C@@H](C/2=N/C(=O)c3ccccc3N\2)C
InChI=1S/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/p+1/t16-/m1/s1
AKCIHCAMLCRUSC-MRXNPFEDSA-O
CSID:5659976, http://www.chemspider.com/Chemical-Structure.5659976.html (accessed 23:09, Apr 18, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.24 (Adapted Stein & Brown method) Melting Pt (deg C): 283.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-015 (Modified Grain method) Subcooled liquid VP: 3.12E-012 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): 4.631 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.980E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -14.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1276 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7204 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1775 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6852 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): 4.16E-010 Pa (3.12E-012 mm Hg) Log Koa (Koawin est ): 17.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+003 Octanol/air (Koa) model: 1.39E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9132 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.3E+005 Log Koc: 5.863 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 = 1.784 (BCF = 60.85) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 7.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.621E+013 hours (6.752E+011 days) Half-Life from Model Lake : 1.768E+014 hours (7.366E+012 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 8.18e-005 2.4 1000 Water 5.66 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.292 3.89e+004 0 Persistence Time: 7.07e+003 hr
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