Try beta.chemspider
- 4 of 5 defined stereocentres
1-Methyl-9H-beta-carbolin-7-yl D-glucopyranosiduronic acid
Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1
CDBONOOLMKZYJF-PDHYLSHYSA-N
CSID:4589748, http://www.chemspider.com/Chemical-Structure.4589748.html (accessed 01:01, Apr 25, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.29 (Adapted Stein & Brown method) Melting Pt (deg C): 275.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-019 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 368.3 log Kow used: 0.42 (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 : 2.89E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -23.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9574 Biowin2 (Non-Linear Model) : 0.7475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0748 (weeks ) Biowin4 (Primary Survey Model) : 4.0804 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6045 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6902 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): 7.23E-014 Pa (5.42E-016 mm Hg) Log Koa (Koawin est ): 24.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E+007 Octanol/air (Koa) model: 5.47E+011 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 = 251.5441 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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: 0.42 (estimated) Volatilization from Water: Henry LC: 2.89E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.92E+022 hours (1.633E+021 days) Half-Life from Model Lake : 4.276E+023 hours (1.782E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 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 2.15e-009 1.02 1000 Water 37.7 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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