Try beta.chemspider
- 4 of 7 defined stereocentres
(6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-[(3-methyl-2-pentanyl)amino]-6-[(1R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid
O=C(O)C=1O[C@@H]([C@H](O)C(O)CO)[C@H](NC(=O)C)[C@H](C=1)NC(C)C(C)CC
InChI=1S/C17H30N2O7/c1-5-8(2)9(3)18-11-6-13(17(24)25)26-16(14(11)19-10(4)21)15(23)12(22)7-20/h6,8-9,11-12,14-16,18,20,22-23H,5,7H2,1-4H3,(H,19,21)(H,24,25)/t8?,9?,11-,12?,14+,15+,16+/m0/s1
YLNIDHYDKMKTEG-VYXQPQCRSA-N
CSID:8374904, http://www.chemspider.com/Chemical-Structure.8374904.html (accessed 00:44, Jul 6, 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) = -1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.49 (Adapted Stein & Brown method) Melting Pt (deg C): 326.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-019 (Modified Grain method) Subcooled liquid VP: 7.92E-016 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): 3139 log Kow used: -1.36 (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 : 6.19E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.928E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.36 (KowWin est) Log Kaw used: -21.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1348 Biowin2 (Non-Linear Model) : 0.8870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1778 (weeks ) Biowin4 (Primary Survey Model) : 4.3204 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3655 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1116 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): 1.06E-013 Pa (7.92E-016 mm Hg) Log Koa (Koawin est ): 20.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+007 Octanol/air (Koa) model: 4.24E+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 = 212.5538 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 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: -1.36 (estimated) Volatilization from Water: Henry LC: 6.19E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+020 hours (7.626E+018 days) Half-Life from Model Lake : 1.997E+021 hours (8.319E+019 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 4.41e-007 0.966 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