Try beta.chemspider
- 3 of 3 defined stereocentres
(2S)-2-Formyl-1-(glycyl-L-valylglycyl-L-valyl)-2,5-dihydro-1H-pyrrole
CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CC=C[C@H]1C=O)NC(=O)CN
InChI=1S/C19H31N5O5/c1-11(2)16(22-14(26)8-20)18(28)21-9-15(27)23-17(12(3)4)19(29)24-7-5-6-13(24)10-25/h5-6,10-13,16-17H,7-9,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)/t13-,16-,17-/m0/s1
MIHGCDPJJGWQHT-JQFCIGGWSA-N
CSID:169853, http://www.chemspider.com/Chemical-Structure.169853.html (accessed 02:07, Apr 25, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.01 (Adapted Stein & Brown method) Melting Pt (deg C): 307.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-017 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 4571 log Kow used: -1.81 (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: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.040E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -21.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8317 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1242 (months ) Biowin4 (Primary Survey Model) : 4.3186 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3874 Biowin6 (MITI Non-Linear Model): 0.0697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2929 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): 1.73E-011 Pa (1.3E-013 mm Hg) Log Koa (Koawin est ): 20.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+005 Octanol/air (Koa) model: 2.62E+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 = 175.7916 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 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 : 1.974E+004 Log Koc: 4.295 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: -1.81 (estimated) Volatilization from Water: Henry LC: 3.55E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+020 hours (1.391E+019 days) Half-Life from Model Lake : 3.641E+021 hours (1.517E+020 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 6.73e-010 0.708 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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