- 4 of 4 defined stereocentres
4-Oxo-1-(beta-D-ribofuranosyl)-2,4-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-carbothioamide
c1nc(=O)c-2c([nH]n(c2n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=S)N
InChI=1S/C11H13N5O5S/c12-8(22)5-4-9(13-2-14-10(4)20)16(15-5)11-7(19)6(18)3(1-17)21-11/h2-3,6-7,11,15,17-19H,1H2,(H2,12,22)/t3-,6-,7-,11-/m1/s1
ZNBVSKUVMSKZBR-BBBNYMBOSA-N
CSID:2300455, http://www.chemspider.com/Chemical-Structure.2300455.html (accessed 19:04, Dec 9, 2023)
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) = -2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.94 (Adapted Stein & Brown method) Melting Pt (deg C): 241.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-016 (Modified Grain method) Subcooled liquid VP: 1.68E-013 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): 4.007e+004 log Kow used: -2.32 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.201E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.32 (KowWin est) Log Kaw used: -26.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9307 Biowin2 (Non-Linear Model) : 0.7263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8929 (weeks ) Biowin4 (Primary Survey Model) : 3.9595 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4615 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6325 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): 2.24E-011 Pa (1.68E-013 mm Hg) Log Koa (Koawin est ): 24.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+005 Octanol/air (Koa) model: 3.29E+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 = 61.3039 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.094 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: -2.32 (estimated) Volatilization from Water: Henry LC: 8.73E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+025 hours (5.056E+023 days) Half-Life from Model Lake : 1.324E+026 hours (5.515E+024 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 1.75e-014 4.19 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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