Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3R)-2-Cyclopentyl-N~4~-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N~1~-hydroxy-3-isobutylsuccinamide
CC(C)C[C@H]([C@H](C1CCCC1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChI=1S/C20H37N3O4/c1-12(2)11-14(15(18(25)23-27)13-9-7-8-10-13)17(24)22-16(19(26)21-6)20(3,4)5/h12-16,27H,7-11H2,1-6H3,(H,21,26)(H,22,24)(H,23,25)/t14-,15+,16-/m1/s1
QXLMMZHXXOWCDY-OWCLPIDISA-N
CSID:8127597, http://www.chemspider.com/Chemical-Structure.8127597.html (accessed 01:10, Apr 26, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.64 (Adapted Stein & Brown method) Melting Pt (deg C): 277.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-017 (Modified Grain method) Subcooled liquid VP: 8.14E-015 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): 21.5 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.098E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -16.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.7724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0311 (months ) Biowin4 (Primary Survey Model) : 3.5518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1675 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1893 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): 1.09E-012 Pa (8.14E-015 mm Hg) Log Koa (Koawin est ): 18.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+006 Octanol/air (Koa) model: 1.43E+006 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 = 57.0007 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.252 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 : 2.576E+005 Log Koc: 5.411 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 = 1.333 (BCF = 21.55) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.266E+014 hours (2.611E+013 days) Half-Life from Model Lake : 6.835E+015 hours (2.848E+014 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.00213 4.5 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.15 1.3e+004 0 Persistence Time: 2.45e+003 hr
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