Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
2-Amino-4-[(2E)-2-buten-1-yl]-2,4,5-trideoxy-L-xylonic acid
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)N)O
InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1
RPALEGQGCGCFCX-FIWMUJSFSA-N
CSID:4445275, http://www.chemspider.com/Chemical-Structure.4445275.html (accessed 22:19, Apr 28, 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) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.33 (Adapted Stein & Brown method) Melting Pt (deg C): 250.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-010 (Modified Grain method) Subcooled liquid VP: 1.13E-007 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): 2397 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4061.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.080E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -10.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1521 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6327 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4050 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4413 Biowin6 (MITI Non-Linear Model): 0.3101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2374 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 10.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 0.00308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.198 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3635 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.9635 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.174 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.097 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.909 (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: -0.87 (estimated) Volatilization from Water: Henry LC: 2.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.046E+009 hours (1.269E+008 days) Half-Life from Model Lake : 3.323E+010 hours (1.385E+009 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 0.000133 1.11 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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