- 2 of 2 defined stereocentres
(2R,3S)-2,3,4-Trihydroxy-3-methylbutyl dihydrogen phosphate
C[C@](CO)([C@@H](COP(=O)(O)O)O)O
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
XMWHRVNVKDKBRG-UHNVWZDZSA-N
CSID:391470, http://www.chemspider.com/Chemical-Structure.391470.html (accessed 23:46, Sep 30, 2022)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.54 (Adapted Stein & Brown method) Melting Pt (deg C): 84.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 5.06E-009 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: -2.33 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.839E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.33 (KowWin est) Log Kaw used: -16.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7782 Biowin2 (Non-Linear Model) : 0.6111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8294 (weeks ) Biowin4 (Primary Survey Model) : 3.6414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5076 Biowin6 (MITI Non-Linear Model): 0.3710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5739 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): 6.75E-007 Pa (5.06E-009 mm Hg) Log Koa (Koawin est ): 14.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45 Octanol/air (Koa) model: 76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9263 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.16 Log Koc: 1.950 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: -2.33 (estimated) Volatilization from Water: Henry LC: 3.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.333E+015 hours (9.719E+013 days) Half-Life from Model Lake : 2.545E+016 hours (1.06E+015 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 1.49e-009 3.72 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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