- 7 of 7 defined stereocentres
(1R,2R,3R,4R)-1-{5-[(2R,3S,4R)-2,3,4,5-Tetrahydroxypentyl]-2-pyrazinyl}-1,2,3,4,5-pentanepentol
O[C@H](c1ncc(nc1)C[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChI=1S/C14H24N2O9/c17-4-9(20)12(23)8(19)1-6-2-16-7(3-15-6)11(22)14(25)13(24)10(21)5-18/h2-3,8-14,17-25H,1,4-5H2/t8-,9-,10-,11-,12+,13-,14-/m1/s1
SZSWJMKSAIRZRM-IORQEQIJSA-N
CSID:8039546, http://www.chemspider.com/Chemical-Structure.8039546.html (accessed 00:42, Apr 19, 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) = -5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.27 (Adapted Stein & Brown method) Melting Pt (deg C): 272.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-018 (Modified Grain method) Subcooled liquid VP: 8.72E-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): 1e+006 log Kow used: -5.36 (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: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.767E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.36 (KowWin est) Log Kaw used: -18.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 2.0573 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7589 (days ) Biowin4 (Primary Survey Model) : 4.4186 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8242 Biowin6 (MITI Non-Linear Model): 0.8433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8083 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): 1.16E-013 Pa (8.72E-016 mm Hg) Log Koa (Koawin est ): 13.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+007 Octanol/air (Koa) model: 6.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1256 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.582 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 : 711.9 Log Koc: 2.852 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: -5.36 (estimated) Volatilization from Water: Henry LC: 4.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.787E+017 hours (1.161E+016 days) Half-Life from Model Lake : 3.04E+018 hours (1.267E+017 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 0.00087 3.16 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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