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- 1 of 1 defined stereocentres
(1R)-1-(4-Fluorophenyl)-2-methyl-N-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)phenyl]amino}ethyl)-1-propanaminium
Fc1ccc(cc1)[C@@H](C(C)C)[NH2+]CC(=O)Nc2ccc(cc2)N3C(=O)CCC3
InChI=1S/C22H26FN3O2/c1-15(2)22(16-5-7-17(23)8-6-16)24-14-20(27)25-18-9-11-19(12-10-18)26-13-3-4-21(26)28/h5-12,15,22,24H,3-4,13-14H2,1-2H3,(H,25,27)/p+1/t22-/m1/s1
AIBGAKZPHBZJFR-JOCHJYFZSA-O
CSID:7423579, http://www.chemspider.com/Chemical-Structure.7423579.html (accessed 14:45, Jun 3, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.95 (Adapted Stein & Brown method) Melting Pt (deg C): 243.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-012 (Modified Grain method) Subcooled liquid VP: 5.32E-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): 9.787 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3291 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8608 (months ) Biowin4 (Primary Survey Model) : 3.7621 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0100 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5118 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): 7.09E-008 Pa (5.32E-010 mm Hg) Log Koa (Koawin est ): 14.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.3 Octanol/air (Koa) model: 49.5 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 = 110.2949 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.164 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 : 9.892E+004 Log Koc: 4.995 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 = 1.642 (BCF = 43.85) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.62E+009 hours (3.592E+008 days) Half-Life from Model Lake : 9.404E+010 hours (3.918E+009 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.00178 2.33 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.294 1.3e+004 0 Persistence Time: 2.65e+003 hr
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