Try beta.chemspider
2-[5-Fluoro-5'-(2-methoxyethyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide
COCCN1C(=O)C2C(NC3(C2C1=O)c4cc(ccc4NC3=O)F)CC(=O)N
InChI=1S/C18H19FN4O5/c1-28-5-4-23-15(25)13-11(7-12(20)24)22-18(14(13)16(23)26)9-6-8(19)2-3-10(9)21-17(18)27/h2-3,6,11,13-14,22H,4-5,7H2,1H3,(H2,20,24)(H,21,27)
WJAWSOJHTWSPNI-UHFFFAOYSA-N
CSID:4077815, http://www.chemspider.com/Chemical-Structure.4077815.html (accessed 16:37, Jul 7, 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) = -4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.58 (Adapted Stein & Brown method) Melting Pt (deg C): 311.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-017 (Modified Grain method) Subcooled liquid VP: 8.17E-014 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): 5.678e+005 log Kow used: -4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.505E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.12 (KowWin est) Log Kaw used: -23.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6045 Biowin2 (Non-Linear Model) : 0.2324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0317 (months ) Biowin4 (Primary Survey Model) : 3.5755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1283 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8177 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): 1.09E-011 Pa (8.17E-014 mm Hg) Log Koa (Koawin est ): 18.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+005 Octanol/air (Koa) model: 2.14E+006 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 = 371.6663 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.721 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.499000 E-17 cm3/molecule-sec Half-Life = 2.297 Days (at 7E11 mol/cm3) Half-Life = 55.118 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 : 1.254E+004 Log Koc: 4.098 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 = 0.500 (BCF = 3.162) log Kow used: -4.12 (estimated) Volatilization from Water: Henry LC: 2.13E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.431E+021 hours (2.263E+020 days) Half-Life from Model Lake : 5.925E+022 hours (2.469E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.6e-011 0.682 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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