Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)propyl]amino}-8-fluoro-5-chromanecarboxamide
c1cc2c(cc1F)c(c[nH]2)CCCN([C@@H]3Cc4c(ccc(c4OC3)F)C(=O)N)C5CCC5
InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)/t18-/m1/s1
PTXOOZZUDQZJHO-GOSISDBHSA-N
CSID:10020296, http://www.chemspider.com/Chemical-Structure.10020296.html (accessed 08:33, May 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.66 (Adapted Stein & Brown method) Melting Pt (deg C): 262.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 4.65E-011 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): 0.3281 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -16.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8355 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8972 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1831 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7940 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): 6.2E-009 Pa (4.65E-011 mm Hg) Log Koa (Koawin est ): 20.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 484 Octanol/air (Koa) model: 9.98E+007 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 = 354.9178 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.698 Min 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 : 9.031E+005 Log Koc: 5.956 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 = 2.657 (BCF = 454) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 1.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.894E+014 hours (3.706E+013 days) Half-Life from Model Lake : 9.703E+015 hours (4.043E+014 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 7.76e-008 0.723 1000 Water 3.71 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 4.01 3.89e+004 0 Persistence Time: 8.43e+003 hr
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