Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl N-{[(2R)-1-(cyclohexylcarbamoyl)-4-(3-pyridinylcarbonyl)-2-piperazinyl]carbonyl}-D-alaninate
O=C(NC1CCCCC1)N3[C@@H](C(=O)N[C@@H](C(=O)OC)C)CN(C(=O)c2cccnc2)CC3
InChI=1S/C22H31N5O5/c1-15(21(30)32-2)24-19(28)18-14-26(20(29)16-7-6-10-23-13-16)11-12-27(18)22(31)25-17-8-4-3-5-9-17/h6-7,10,13,15,17-18H,3-5,8-9,11-12,14H2,1-2H3,(H,24,28)(H,25,31)/t15-,18-/m1/s1
SFLPGEQUPGJJID-CRAIPNDOSA-N
CSID:5977503, http://www.chemspider.com/Chemical-Structure.5977503.html (accessed 18:07, May 21, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.70 (Adapted Stein & Brown method) Melting Pt (deg C): 289.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-015 (Modified Grain method) Subcooled liquid VP: 1.55E-012 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): 115.6 log Kow used: -0.20 (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: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.229E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -22.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9754 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0322 (months ) Biowin4 (Primary Survey Model) : 3.8260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1159 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0747 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): 2.07E-010 Pa (1.55E-012 mm Hg) Log Koa (Koawin est ): 22.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+004 Octanol/air (Koa) model: 1.16E+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 = 76.4793 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 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 : 1340 Log Koc: 3.127 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.20 (estimated) Volatilization from Water: Henry LC: 3.27E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.779E+021 hours (1.575E+020 days) Half-Life from Model Lake : 4.123E+022 hours (1.718E+021 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 4.58e-012 3.36 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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