Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3S)-3-({(2S)-4-Methyl-1-[(3-methylbutyl)amino]-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O
InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
SCMSYZJDIQPSDI-SRVKXCTJSA-N
CSID:110244, http://www.chemspider.com/Chemical-Structure.110244.html (accessed 03:49, Apr 27, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.07 (Adapted Stein & Brown method) Melting Pt (deg C): 227.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-011 (Modified Grain method) Subcooled liquid VP: 4.2E-009 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): 241 log Kow used: 1.90 (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: Epoxides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.823E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -13.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7435 Biowin2 (Non-Linear Model) : 0.7578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7519 (weeks ) Biowin4 (Primary Survey Model) : 4.1808 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2355 Biowin6 (MITI Non-Linear Model): 0.0501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0291 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): 5.6E-007 Pa (4.2E-009 mm Hg) Log Koa (Koawin est ): 15.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36 Octanol/air (Koa) model: 314 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8133 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.8 Log Koc: 1.170 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.702E-009 L/mol-sec Ka Half-Life at pH 7: 1.290E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.83E+011 hours (2.846E+010 days) Half-Life from Model Lake : 7.451E+012 hours (3.104E+011 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 9.46e-006 7.17 1000 Water 23.9 360 1000 Soil 76 720 1000 Sediment 0.0763 3.24e+003 0 Persistence Time: 698 hr
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