Try beta.chemspider
- 4 of 5 defined stereocentres
N-Acetyl-S-({(3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-2-pyrrolidinyl}carbonyl)-L-cysteine
C[C@@H]1[C@@H](C(NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O
InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15?/m1/s1
DAQAKHDKYAWHCG-WVDSPMRNSA-N
CSID:2299173, http://www.chemspider.com/Chemical-Structure.2299173.html (accessed 22:11, Jun 3, 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) = -2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.26 (Adapted Stein & Brown method) Melting Pt (deg C): 284.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-019 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 1.39e+004 log Kow used: -2.13 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.13 (KowWin est) Log Kaw used: -20.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1949 Biowin2 (Non-Linear Model) : 0.9852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7313 (weeks-months) Biowin4 (Primary Survey Model) : 4.2065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3405 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8925 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): 8.33E-014 Pa (6.25E-016 mm Hg) Log Koa (Koawin est ): 18.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6E+007 Octanol/air (Koa) model: 3.2E+005 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 = 128.0145 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 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 : 10 Log Koc: 1.000 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: -2.13 (estimated) Volatilization from Water: Henry LC: 1.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.172E+018 hours (3.405E+017 days) Half-Life from Model Lake : 8.915E+019 hours (3.715E+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 5.69e-006 2.01 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight