Try beta.chemspider
- 3 of 3 defined stereocentres
5-Deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol
Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@H]([C@H]([C@H](COS(=O)(=O)O)O)O)O
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)/t11-,12+,14-/m1/s1
RUUGCTAFWMEMDH-MBNYWOFBSA-N
CSID:132986, http://www.chemspider.com/Chemical-Structure.132986.html (accessed 14:55, Apr 23, 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) = -4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 812.56 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-026 (Modified Grain method) Subcooled liquid VP: 3.32E-022 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): 1.719e+005 log Kow used: -4.00 (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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-031 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.00 (KowWin est) Log Kaw used: -22.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1158 Biowin2 (Non-Linear Model) : 0.7379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5207 (weeks-months) Biowin4 (Primary Survey Model) : 3.4405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1161 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1456 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): 4.43E-020 Pa (3.32E-022 mm Hg) Log Koa (Koawin est ): 18.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+013 Octanol/air (Koa) model: 5.56E+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 = 244.1380 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 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 : 307.9 Log Koc: 2.488 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: -4.00 (estimated) Volatilization from Water: Henry LC: 1.08E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+021 hours (4.826E+019 days) Half-Life from Model Lake : 1.263E+022 hours (5.264E+020 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 0.0488 1.05 1000 Water 50.6 900 1000 Soil 49.3 1.8e+003 1000 Sediment 0.0971 8.1e+003 0 Persistence Time: 709 hr
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