Try beta.chemspider
- 4 of 6 defined stereocentres
Methyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-{(E)-[{[(1-acetoxyethoxy)carbonyl]amino}(amino)methylene]amino}-2-hydroxycyclopentanecarboxylate
O=C(OC(OC(=O)NC(=N/[C@@H]1C[C@H](C(=O)OC)[C@@H](O)[C@H]1C(NC(=O)C)C(CC)CC)/N)C)C
InChI=1S/C21H36N4O8/c1-7-13(8-2)17(23-10(3)26)16-15(9-14(18(16)28)19(29)31-6)24-20(22)25-21(30)33-12(5)32-11(4)27/h12-18,28H,7-9H2,1-6H3,(H,23,26)(H3,22,24,25,30)/t12?,14-,15+,16+,17?,18+/m0/s1
KVAVJXJCFCMQKW-VXCFVQKNSA-N
CSID:8381034, http://www.chemspider.com/Chemical-Structure.8381034.html (accessed 17:48, Apr 29, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.83 (Adapted Stein & Brown method) Melting Pt (deg C): 251.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-015 (Modified Grain method) Subcooled liquid VP: 5.09E-013 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): 512.9 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2072e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.134E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -22.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3194 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4944 (weeks-months) Biowin4 (Primary Survey Model) : 4.1524 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2569 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1405 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): 6.79E-011 Pa (5.09E-013 mm Hg) Log Koa (Koawin est ): 22.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.42E+004 Octanol/air (Koa) model: 2.24E+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 = 75.2941 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.705 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 : 307.5 Log Koc: 2.488 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.381E+000 L/mol-sec Kb Half-Life at pH 8: 5.808 days Kb Half-Life at pH 7: 58.080 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.38 (estimated) Volatilization from Water: Henry LC: 6.42E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+021 hours (8.26E+019 days) Half-Life from Model Lake : 2.163E+022 hours (9.011E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 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 2.61e-011 3.41 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 994 hr
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