Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl 5-chloro-3-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]acetyl}amino)-1H-indole-2-carboxylate
COC(=O)c1c(c2cc(ccc2[nH]1)Cl)NC(=O)CN3C[C@H]4C[C@@H](C3)c5cccc(=O)n5C4
InChI=1S/C23H23ClN4O4/c1-32-23(31)22-21(16-8-15(24)5-6-17(16)25-22)26-19(29)12-27-9-13-7-14(11-27)18-3-2-4-20(30)28(18)10-13/h2-6,8,13-14,25H,7,9-12H2,1H3,(H,26,29)/t13-,14+/m1/s1
JPLZQCYIKGNGEV-KGLIPLIRSA-N
CSID:1386397, http://www.chemspider.com/Chemical-Structure.1386397.html (accessed 08:22, May 12, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.13 (Adapted Stein & Brown method) Melting Pt (deg C): 299.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-016 (Modified Grain method) Subcooled liquid VP: 4.17E-013 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): 26.21 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 912.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.336E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -18.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7378 Biowin2 (Non-Linear Model) : 0.8548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7643 (months ) Biowin4 (Primary Survey Model) : 3.3779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0739 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5665 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): 5.56E-011 Pa (4.17E-013 mm Hg) Log Koa (Koawin est ): 20.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E+004 Octanol/air (Koa) model: 3.44E+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 = 186.6250 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 1.87E+005 Log Koc: 5.272 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.854 (BCF = 7.148) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.83E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.824E+016 hours (2.843E+015 days) Half-Life from Model Lake : 7.444E+017 hours (3.102E+016 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 6.26e-007 1.09 1000 Water 22.7 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.91e+003 hr
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