- 2 of 2 defined stereocentres
N-[(2S)-5-[(Diaminomethylene)amino]-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]-1-(2-naphthyl)-L-prolinamide
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@@H]1CCCN1c2ccc3ccccc3c2
InChI=1S/C26H36N6O4/c1-26(2,3)36-25(35)30-20(10-6-14-29-24(27)28)22(33)31-23(34)21-11-7-15-32(21)19-13-12-17-8-4-5-9-18(17)16-19/h4-5,8-9,12-13,16,20-21H,6-7,10-11,14-15H2,1-3H3,(H,30,35)(H4,27,28,29)(H,31,33,34)/t20-,21-/m0/s1
LRGPFPMUYVNECM-SFTDATJTSA-N
CSID:128927, http://www.chemspider.com/Chemical-Structure.128927.html (accessed 21:43, Apr 19, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.63 (Adapted Stein & Brown method) Melting Pt (deg C): 332.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-018 (Modified Grain method) Subcooled liquid VP: 4.66E-015 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): 5.953 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4288.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.657E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -21.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2015 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5881 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5980 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8882 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): 6.21E-013 Pa (4.66E-015 mm Hg) Log Koa (Koawin est ): 23.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.83E+006 Octanol/air (Koa) model: 1.91E+011 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 = 292.4281 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.335 Min 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 : 2.573E+006 Log Koc: 6.411 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 = 1.195 (BCF = 15.67) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 9.09E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.435E+020 hours (5.981E+018 days) Half-Life from Model Lake : 1.566E+021 hours (6.524E+019 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 1.46e-008 0.878 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
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