Try beta.chemspider
- 3 of 3 defined stereocentres
2-Methyl-2-propanyl [(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenyl-2-propanyl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamate
CC(C)(C)OC(=O)NC[C@@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2CC=C[C@@H]2C=O)N
InChI=1S/C24H33N5O6/c1-24(2,3)35-23(34)27-13-18(25)21(32)26-14-20(31)28-19(12-16-8-5-4-6-9-16)22(33)29-11-7-10-17(29)15-30/h4-10,15,17-19H,11-14,25H2,1-3H3,(H,26,32)(H,27,34)(H,28,31)/t17-,18+,19+/m1/s1
MDDCQSFGANLIMM-QYZOEREBSA-N
CSID:170237, http://www.chemspider.com/Chemical-Structure.170237.html (accessed 09:37, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.59 (Adapted Stein & Brown method) Melting Pt (deg C): 320.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-017 (Modified Grain method) Subcooled liquid VP: 2.51E-014 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): 137.7 log Kow used: -0.60 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.497E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (KowWin est) Log Kaw used: -23.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6627 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6942 (recalcitrant) Biowin4 (Primary Survey Model) : 3.9771 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1390 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0287 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): 3.35E-012 Pa (2.51E-014 mm Hg) Log Koa (Koawin est ): 23.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E+005 Octanol/air (Koa) model: 3.94E+010 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 = 196.2911 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 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 : 6.341E+004 Log Koc: 4.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.60 (estimated) Volatilization from Water: Henry LC: 3.83E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+022 hours (1.406E+021 days) Half-Life from Model Lake : 3.682E+023 hours (1.534E+022 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 3.16e-011 0.67 1000 Water 53.7 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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