Try beta.chemspider
- 3 of 3 defined stereocentres
3'-Deoxy-3'-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]thymidine
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)C(=O)N4CCOCC4
InChI=1S/C17H22N6O6/c1-10-7-22(17(27)18-15(10)25)14-6-12(13(9-24)29-14)23-8-11(19-20-23)16(26)21-2-4-28-5-3-21/h7-8,12-14,24H,2-6,9H2,1H3,(H,18,25,27)/t12-,13+,14+/m0/s1
PQSFJJWHUPETNP-BFHYXJOUSA-N
CSID:2271942, http://www.chemspider.com/Chemical-Structure.2271942.html (accessed 04:50, 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) = -2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.98 (Adapted Stein & Brown method) Melting Pt (deg C): 311.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-020 (Modified Grain method) Subcooled liquid VP: 3.84E-017 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): 1.979e+004 log Kow used: -2.53 (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 : 1.95E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.296E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.53 (KowWin est) Log Kaw used: -25.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2282 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3895 (weeks-months) Biowin4 (Primary Survey Model) : 3.5768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0060 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8178 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): 5.12E-015 Pa (3.84E-017 mm Hg) Log Koa (Koawin est ): 22.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+008 Octanol/air (Koa) model: 9.08E+009 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 = 132.8940 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 Hrs 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 : 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: -2.53 (estimated) Volatilization from Water: Henry LC: 1.95E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.053E+023 hours (2.522E+022 days) Half-Life from Model Lake : 6.603E+024 hours (2.751E+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 1.55e-009 1.79 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight