Try beta.chemspider
- 1 of 1 defined stereocentres
3-(3-{[(2S)-2,3-Dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC[C@@H](CO)O
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
RPGZQOOZHIEPJW-HNNXBMFYSA-N
CSID:395103, http://www.chemspider.com/Chemical-Structure.395103.html (accessed 08:35, Apr 26, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.69 (Adapted Stein & Brown method) Melting Pt (deg C): 323.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-022 (Modified Grain method) Subcooled liquid VP: 9.91E-019 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): 33.43 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.897E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -20.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1736 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0725 (months ) Biowin4 (Primary Survey Model) : 3.4210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2096 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1331 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): 1.32E-016 Pa (9.91E-019 mm Hg) Log Koa (Koawin est ): 22.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+010 Octanol/air (Koa) model: 1.07E+010 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 = 178.6172 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.719 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 512.3 Log Koc: 2.710 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 = 0.366 (BCF = 2.324) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 9.5E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+019 hours (5.196E+017 days) Half-Life from Model Lake : 1.36E+020 hours (5.668E+018 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.00136 0.62 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.04e+003 hr
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