Try beta.chemspider
- 4 of 4 defined stereocentres
5-(Carbamoylamino)-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
O=C(N)Nc1c(ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C(=O)O
InChI=1S/C10H14N4O7/c11-10(20)13-7-4(9(18)19)12-2-14(7)8-6(17)5(16)3(1-15)21-8/h2-3,5-6,8,15-17H,1H2,(H,18,19)(H3,11,13,20)/t3-,5-,6-,8-/m1/s1
ZUFDRKYNKTWCBB-ZIYNGMLESA-N
CSID:9209153, http://www.chemspider.com/Chemical-Structure.9209153.html (accessed 07:37, Apr 30, 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) = -2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.87 (Adapted Stein & Brown method) Melting Pt (deg C): 262.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-017 (Modified Grain method) Subcooled liquid VP: 5.08E-015 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): 2.979e+004 log Kow used: -2.00 (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: Neutral Organics-acid Ureas(substituted)-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.695E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.00 (KowWin est) Log Kaw used: -24.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9093 Biowin2 (Non-Linear Model) : 0.7433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0904 (weeks ) Biowin4 (Primary Survey Model) : 3.7980 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.3062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3311 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): 6.77E-013 Pa (5.08E-015 mm Hg) Log Koa (Koawin est ): 22.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E+006 Octanol/air (Koa) model: 1.34E+010 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 = 61.7223 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.080 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: -2.00 (estimated) Volatilization from Water: Henry LC: 4.48E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272E+023 hours (9.467E+021 days) Half-Life from Model Lake : 2.479E+024 hours (1.033E+023 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 3.35e-011 4.16 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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