- 5 of 5 defined stereocentres
N~2~-{(1R,2S)-1-[(3S,5S)-3,5-Dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-1-hydroxy-2-propanyl}-L-glutamine
CC1=C(C(=O)[C@H](C[C@@H]1OC)OC)[C@H]([C@H](C)N[C@@H](CCC(=O)N)C(=O)O)O
InChI=1S/C17H28N2O7/c1-8-11(25-3)7-12(26-4)16(22)14(8)15(21)9(2)19-10(17(23)24)5-6-13(18)20/h9-12,15,19,21H,5-7H2,1-4H3,(H2,18,20)(H,23,24)/t9-,10-,11-,12-,15-/m0/s1
DNQMKRSRCGKQNN-VSBZFQJLSA-N
CSID:4591004, http://www.chemspider.com/Chemical-Structure.4591004.html (accessed 21:00, Nov 30, 2023)
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) = -3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.41 (Adapted Stein & Brown method) Melting Pt (deg C): 321.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-017 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 1439 log Kow used: -3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8081e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.883E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.38 (KowWin est) Log Kaw used: -23.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4778 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8312 (weeks ) Biowin4 (Primary Survey Model) : 4.0325 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2202 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9463 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): 1.64E-011 Pa (1.23E-013 mm Hg) Log Koa (Koawin est ): 20.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+005 Octanol/air (Koa) model: 7.59E+007 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 = 249.1047 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min 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: -3.38 (estimated) Volatilization from Water: Henry LC: 3.3E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.424E+022 hours (1.427E+021 days) Half-Life from Model Lake : 3.735E+023 hours (1.556E+022 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 1.47e-011 0.368 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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