Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,4S)-3-Acetamido-4-amino-2-[(carboxymethyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)NCC(=O)O)C(=O)O)N
InChI=1S/C11H15N3O7/c1-4(15)14-8-5(12)2-6(11(19)20)21-9(8)10(18)13-3-7(16)17/h2,5,8-9H,3,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t5-,8+,9+/m0/s1
GJTOJTISYXBEID-LQQYEPNUSA-N
CSID:441849, http://www.chemspider.com/Chemical-Structure.441849.html (accessed 05:57, Jun 1, 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) = -4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.13 (Adapted Stein & Brown method) Melting Pt (deg C): 327.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-015 (Modified Grain method) Subcooled liquid VP: 5.78E-012 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): 1e+006 log Kow used: -4.02 (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: Aliphatic Amines-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.641E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.02 (KowWin est) Log Kaw used: -21.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9763 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1700 (weeks ) Biowin4 (Primary Survey Model) : 4.6286 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5596 Biowin6 (MITI Non-Linear Model): 0.0807 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0148 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.71E-010 Pa (5.78E-012 mm Hg) Log Koa (Koawin est ): 17.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+003 Octanol/air (Koa) model: 1.73E+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 = 146.8174 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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: -4.02 (estimated) Volatilization from Water: Henry LC: 3.32E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.061E+020 hours (1.275E+019 days) Half-Life from Model Lake : 3.339E+021 hours (1.391E+020 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 3.28e-011 1.28 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight