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- 2 of 2 defined stereocentres
N-(Carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(5-carbamimidoyl-2-thienyl)methyl]-L-prolinamide
NC(=N)C1=CC=C(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)S1
InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
WWADFOUMUCMPEO-SJORKVTESA-N
CSID:5254642, http://www.chemspider.com/Chemical-Structure.5254642.html (accessed 22:27, Apr 28, 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) = -1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.94 (Adapted Stein & Brown method) Melting Pt (deg C): 342.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-018 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 4.693 log Kow used: -1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.029E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.13 (KowWin est) Log Kaw used: -20.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1737 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4553 (weeks-months) Biowin4 (Primary Survey Model) : 4.0186 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0078 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1289 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): 1.29E-012 Pa (9.67E-015 mm Hg) Log Koa (Koawin est ): 19.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+006 Octanol/air (Koa) model: 3.16E+006 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 = 187.0547 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 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 : 4.617E+004 Log Koc: 4.664 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: -1.13 (estimated) Volatilization from Water: Henry LC: 1.41E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.941E+018 hours (3.725E+017 days) Half-Life from Model Lake : 9.753E+019 hours (4.064E+018 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 5.49e-007 1.37 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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