Try beta.chemspider
- Charge
- 5 of 5 defined stereocentres
4-Nitrophenyl beta-D-glucopyranosiduronate
[O-][N+](=O)c2ccc(O[C@@H]1O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)cc2
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1
QSUILVWOWLUOEU-GOVZDWNOSA-M
CSID:5429785, http://www.chemspider.com/Chemical-Structure.5429785.html (accessed 14:36, Jun 14, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.25 (Adapted Stein & Brown method) Melting Pt (deg C): 222.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-014 (Modified Grain method) Subcooled liquid VP: 4.14E-012 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): 2.79e+004 log Kow used: -0.52 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.802E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -18.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6259 Biowin2 (Non-Linear Model) : 0.2385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1107 (weeks ) Biowin4 (Primary Survey Model) : 4.1258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5431 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9434 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): 5.52E-010 Pa (4.14E-012 mm Hg) Log Koa (Koawin est ): 18.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E+003 Octanol/air (Koa) model: 3.68E+005 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 = 54.0957 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.373 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 : 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: -0.52 (estimated) Volatilization from Water: Henry LC: 4.92E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.113E+017 hours (8.804E+015 days) Half-Life from Model Lake : 2.305E+018 hours (9.604E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.63e-008 4.74 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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