Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-7-{[(Benzyloxy)carbonyl]amino}-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)CC(=O)O
InChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)22-16(13-17(23)24)11-7-8-12-21-18(25)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
MAHOLRAVFZCBFL-INIZCTEOSA-N
CSID:2042258, http://www.chemspider.com/Chemical-Structure.2042258.html (accessed 16:44, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.16 (Adapted Stein & Brown method) Melting Pt (deg C): 188.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-009 (Modified Grain method) Subcooled liquid VP: 8.68E-008 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): 4.816 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.811E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -13.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7357 Biowin2 (Non-Linear Model) : 0.5362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4085 (weeks-months) Biowin4 (Primary Survey Model) : 3.9029 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1166 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1477 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): 1.16E-005 Pa (8.68E-008 mm Hg) Log Koa (Koawin est ): 17.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.259 Octanol/air (Koa) model: 3.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4797 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.493 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3698 Log Koc: 3.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.041E-004 L/mol-sec Kb Half-Life at pH 8: 31.192 years Kb Half-Life at pH 7: 311.919 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 9.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.236E+012 hours (5.149E+010 days) Half-Life from Model Lake : 1.348E+013 hours (5.617E+011 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 9.56e-008 4.99 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
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