Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl 4-{[(3S)-3-[(allylcarbamoyl)amino]-1-(3-methyl-2-butenoyl)-L-prolyl]amino}butanoate
CC(=CC(=O)N1CC[C@@H]([C@H]1C(=O)NCCCC(=O)OC)NC(=O)NCC=C)C
InChI=1S/C19H30N4O5/c1-5-9-21-19(27)22-14-8-11-23(15(24)12-13(2)3)17(14)18(26)20-10-6-7-16(25)28-4/h5,12,14,17H,1,6-11H2,2-4H3,(H,20,26)(H2,21,22,27)/t14-,17-/m0/s1
JHYGNVHWUPAMNT-YOEHRIQHSA-N
CSID:10040187, http://www.chemspider.com/Chemical-Structure.10040187.html (accessed 09:03, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.40 (Adapted Stein & Brown method) Melting Pt (deg C): 257.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-013 (Modified Grain method) Subcooled liquid VP: 9.16E-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): 184 log Kow used: -0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0036e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.447E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -20.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1542 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3592 (weeks-months) Biowin4 (Primary Survey Model) : 3.9184 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4236 Biowin6 (MITI Non-Linear Model): 0.0731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7178 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): 1.22E-008 Pa (9.16E-011 mm Hg) Log Koa (Koawin est ): 20.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 246 Octanol/air (Koa) model: 1.1E+008 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 = 123.0477 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 1650 Log Koc: 3.218 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.06 (estimated) Volatilization from Water: Henry LC: 4.75E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.448E+019 hours (1.02E+018 days) Half-Life from Model Lake : 2.671E+020 hours (1.113E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.13e-011 1.26 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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