Try beta.chemspider
- 4 of 4 defined stereocentres
(4R,5R,6S,7R)-7-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-4,5,6,8-tetrahydroxy-2-oxooctanoic acid
C(COP(=O)(O)O[C@H](CO)[C@H]([C@@H]([C@@H](CC(=O)C(=O)O)O)O)O)N
InChI=1S/C10H20NO11P/c11-1-2-21-23(19,20)22-7(4-12)9(16)8(15)5(13)3-6(14)10(17)18/h5,7-9,12-13,15-16H,1-4,11H2,(H,17,18)(H,19,20)/t5-,7-,8-,9-/m1/s1
GOOOTSNZZOCKOC-ZOQUXTDFSA-N
CSID:169592, http://www.chemspider.com/Chemical-Structure.169592.html (accessed 11:55, Apr 24, 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) = -6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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: -6.41 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.792E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.41 (KowWin est) Log Kaw used: -27.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4370 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4298 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2732 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4914 Biowin6 (MITI Non-Linear Model): 0.1522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1718 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 20.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.01E+008 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 = 174.6222 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.735 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.435E+004 Log Koc: 4.536 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: -6.41 (estimated) Volatilization from Water: Henry LC: 2.32E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.796E+025 hours (1.999E+024 days) Half-Life from Model Lake : 5.233E+026 hours (2.18E+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 8.08e-018 1.47 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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