- 1 of 1 defined stereocentres
N-{(2R)-1-[(1-{[(6-Carbamimidoyl-3-pyridinyl)methyl]carbamoyl}cyclopentyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}glycine
[H]/N=C(/c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1
OYDOPLZDDBTLCK-LJQANCHMSA-N
CSID:10137660, http://www.chemspider.com/Chemical-Structure.10137660.html (accessed 05:56, Apr 20, 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) = -1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 792.72 (Adapted Stein & Brown method) Melting Pt (deg C): 349.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-019 (Modified Grain method) Subcooled liquid VP: 5.17E-016 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): 7.071 log Kow used: -1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1003e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.882E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.40 (KowWin est) Log Kaw used: -22.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8309 Biowin2 (Non-Linear Model) : 0.5180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0091 (months ) Biowin4 (Primary Survey Model) : 3.8334 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0151 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0769 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): 6.89E-014 Pa (5.17E-016 mm Hg) Log Koa (Koawin est ): 21.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E+007 Octanol/air (Koa) model: 8.75E+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 = 146.3101 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 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 : 3.901E+004 Log Koc: 4.591 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: -1.40 (estimated) Volatilization from Water: Henry LC: 2.73E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.662E+021 hours (1.943E+020 days) Half-Life from Model Lake : 5.086E+022 hours (2.119E+021 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 1.74e-008 1.75 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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