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- 3 of 3 defined stereocentres
N-[(2R)-2-Amino-3-phenylpropanoyl]-1-{(3S)-1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}-L-prolinamide
c1ccc(cc1)C[C@H](C(=O)NC(=O)[C@@H]2CCCN2[C@@H](CCCN=C(N)N)C(=O)CCl)N
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)28-11-5-9-17(28)20(31)27-19(30)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H4,24,25,26)(H,27,30,31)/t15-,16+,17+/m1/s1
BBLOJOHIPXAIRZ-IKGGRYGDSA-N
CSID:2300707, http://www.chemspider.com/Chemical-Structure.2300707.html (accessed 07:35, 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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.38 (Adapted Stein & Brown method) Melting Pt (deg C): 313.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-017 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 137.6 log Kow used: -0.33 (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: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.496E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -22.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5596 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7659 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4089 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3971 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): 8.09E-012 Pa (6.07E-014 mm Hg) Log Koa (Koawin est ): 22.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+005 Octanol/air (Koa) model: 3.74E+009 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 = 204.8452 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 7.81E+004 Log Koc: 4.893 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: -0.33 (estimated) Volatilization from Water: Henry LC: 7.5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+021 hours (6.907E+019 days) Half-Life from Model Lake : 1.808E+022 hours (7.535E+020 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 2.44e-010 1.25 1000 Water 53.6 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
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