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- 3 of 3 defined stereocentres
2'-Deoxy-4'-ethynylcytidine
C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO
InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1
MSPJPGIGNWYLAC-JVUFJMBOSA-N
CSID:7970718, http://www.chemspider.com/Chemical-Structure.7970718.html (accessed 14:26, 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) = -1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.26 (Adapted Stein & Brown method) Melting Pt (deg C): 181.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-010 (Modified Grain method) Subcooled liquid VP: 6.91E-009 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): 2.741e+004 log Kow used: -1.62 (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: Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.930E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.62 (KowWin est) Log Kaw used: -16.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4141 Biowin2 (Non-Linear Model) : 0.0300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7431 (weeks-months) Biowin4 (Primary Survey Model) : 3.5810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4625 Biowin6 (MITI Non-Linear Model): 0.1231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3480 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): 9.21E-007 Pa (6.91E-009 mm Hg) Log Koa (Koawin est ): 14.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26 Octanol/air (Koa) model: 154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.3681 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.970 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec Half-Life = 6.438 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.994 (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: -1.62 (estimated) Volatilization from Water: Henry LC: 9.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.925E+014 hours (4.136E+013 days) Half-Life from Model Lake : 1.083E+016 hours (4.512E+014 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 2.08e-009 1.92 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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