Try beta.chemspider
- 3 of 3 defined stereocentres
6-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)tetrazolo[1,5-c]pyrimidin-5(6H)-one
O=C2n1nnnc1/C=C\N2[C@@H]3O[C@@H]([C@@H](OC(=O)C)C3)COC(=O)C
InChI=1S/C13H15N5O6/c1-7(19)22-6-10-9(23-8(2)20)5-12(24-10)17-4-3-11-14-15-16-18(11)13(17)21/h3-4,9-10,12H,5-6H2,1-2H3/t9-,10+,12+/m0/s1
DLBSNEAFMFBIOI-HOSYDEDBSA-N
CSID:9338613, http://www.chemspider.com/Chemical-Structure.9338613.html (accessed 17:42, Apr 26, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.90 (Adapted Stein & Brown method) Melting Pt (deg C): 193.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-009 (Modified Grain method) Subcooled liquid VP: 2.79E-007 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): 4521 log Kow used: -1.28 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5880 Biowin2 (Non-Linear Model) : 0.9502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7255 (weeks-months) Biowin4 (Primary Survey Model) : 3.8093 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5173 Biowin6 (MITI Non-Linear Model): 0.1138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6407 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): 3.72E-005 Pa (2.79E-007 mm Hg) Log Koa (Koawin est ): 13.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0806 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.866 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4191 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.12 Log Koc: 1.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.939E-001 L/mol-sec Kb Half-Life at pH 8: 27.295 days Kb Half-Life at pH 7: 272.951 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.28 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.876E+013 hours (2.448E+012 days) Half-Life from Model Lake : 6.41E+014 hours (2.671E+013 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 1.31e-009 2.07 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight