Try beta.chemspider
- 3 of 4 defined stereocentres
(R)-[(2S,3S,5R)-3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl](phosphonooxy)methyl trihydrogen diphosphate
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)C(OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O
InChI=1S/C10H17N2O15P3/c1-4-3-12(10(15)11-8(4)14)6-2-5(13)7(24-6)9(25-28(16,17)18)26-30(22,23)27-29(19,20)21/h3,5-7,9,13H,2H2,1H3,(H,22,23)(H,11,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7-,9?/m0/s1
BYJABPFCUYTWLZ-WPRFRAJKSA-N
CSID:169892, http://www.chemspider.com/Chemical-Structure.169892.html (accessed 08:25, Apr 24, 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) = -3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 3.086e+004 log Kow used: -3.43 (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 : 3.27E-043 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.376E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.43 (KowWin est) Log Kaw used: -40.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 37.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3217 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2496 (months ) Biowin4 (Primary Survey Model) : 3.2487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5943 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3910 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 37.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 6.84E+024 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 = 1081.1571 E-12 cm3/molecule-sec Half-Life = 0.010 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.123 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.228E+006 Log Koc: 6.089 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: -3.43 (estimated) Volatilization from Water: Henry LC: 3.27E-043 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.996E+039 hours (1.665E+038 days) Half-Life from Model Lake : 4.36E+040 hours (1.816E+039 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 3.77e-032 0.235 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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