Try beta.chemspider
- 5 of 5 defined stereocentres
(6R)-2,6-Anhydro-3,4,5-trideoxy-4-[(diaminomethylene)amino]-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid
O=C(OC(C)(C)C)N[C@@H]1[C@@H](/N=C(\N)N)/C=C(\O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O
InChI=1S/C15H26N4O8/c1-15(2,3)27-14(25)19-9-6(18-13(16)17)4-8(12(23)24)26-11(9)10(22)7(21)5-20/h4,6-7,9-11,20-22H,5H2,1-3H3,(H,19,25)(H,23,24)(H4,16,17,18)/t6-,7+,9+,10+,11+/m0/s1
BWJPVVWIEFSQCI-CNYIRLTGSA-N
CSID:9009537, http://www.chemspider.com/Chemical-Structure.9009537.html (accessed 09:08, May 16, 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) = -2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.24 (Adapted Stein & Brown method) Melting Pt (deg C): 250.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-016 (Modified Grain method) Subcooled liquid VP: 3.76E-014 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): 6.634e+004 log Kow used: -2.57 (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 Esters-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.57 (KowWin est) Log Kaw used: -26.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6588 Biowin2 (Non-Linear Model) : 0.0641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9135 (weeks ) Biowin4 (Primary Survey Model) : 4.0889 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2337 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3301 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): 5.01E-012 Pa (3.76E-014 mm Hg) Log Koa (Koawin est ): 24.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E+005 Octanol/air (Koa) model: 4.22E+011 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 = 152.5500 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 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]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.57 (estimated) Volatilization from Water: Henry LC: 3.83E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.02E+025 hours (1.259E+024 days) Half-Life from Model Lake : 3.295E+026 hours (1.373E+025 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 3.62e-014 1.25 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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