Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(4,6-Dimethoxy-1-methyl-1H-indol-2-yl)carbonyl]-L-valyl-L-proline
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c2cc3c(n2C)cc(cc3OC)OC
InChI=1S/C22H29N3O6/c1-12(2)19(21(27)25-8-6-7-15(25)22(28)29)23-20(26)17-11-14-16(24(17)3)9-13(30-4)10-18(14)31-5/h9-12,15,19H,6-8H2,1-5H3,(H,23,26)(H,28,29)/t15-,19-/m0/s1
XUNJTZNAIXYURM-KXBFYZLASA-N
CSID:17469016, http://www.chemspider.com/Chemical-Structure.17469016.html (accessed 05:51, May 22, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.48 (Adapted Stein & Brown method) Melting Pt (deg C): 281.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-015 (Modified Grain method) Subcooled liquid VP: 4.43E-012 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): 4.42 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1440.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.413E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -16.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2989 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3856 (weeks-months) Biowin4 (Primary Survey Model) : 4.1759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2503 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0933 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): 5.91E-010 Pa (4.43E-012 mm Hg) Log Koa (Koawin est ): 19.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E+003 Octanol/air (Koa) model: 2.03E+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 = 247.5726 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 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 : 1028 Log Koc: 3.012 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: 3.10 (estimated) Volatilization from Water: Henry LC: 3.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+015 hours (1.359E+014 days) Half-Life from Model Lake : 3.557E+016 hours (1.482E+015 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 1.14e-006 1.04 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.356 8.1e+003 0 Persistence Time: 1.8e+003 hr
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