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- Double-bond stereo
- 3 of 3 defined stereocentres
5-[(E)-2-Cyanovinyl]-2'-deoxyuridine
c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)/C=C/C#N
InChI=1S/C12H13N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h1-2,5,8-10,16-17H,4,6H2,(H,14,18,19)/b2-1+/t8-,9+,10+/m0/s1
USIRYNCTCFVRQR-HFVMFMDWSA-N
CSID:4943957, http://www.chemspider.com/Chemical-Structure.4943957.html (accessed 18:18, May 21, 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) = -1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.35 (Adapted Stein & Brown method) Melting Pt (deg C): 260.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-017 (Modified Grain method) Subcooled liquid VP: 2.78E-014 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): 6057 log Kow used: -1.34 (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 Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.428E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.34 (KowWin est) Log Kaw used: -18.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.9237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8109 (weeks ) Biowin4 (Primary Survey Model) : 3.6288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4018 Biowin6 (MITI Non-Linear Model): 0.0457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6481 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): 3.71E-012 Pa (2.78E-014 mm Hg) Log Koa (Koawin est ): 16.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+005 Octanol/air (Koa) model: 1.26E+004 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 = 69.8165 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.040500 E-17 cm3/molecule-sec Half-Life = 28.296 Days (at 7E11 mol/cm3) 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: -1.34 (estimated) Volatilization from Water: Henry LC: 2.17E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.509E+016 hours (1.879E+015 days) Half-Life from Model Lake : 4.919E+017 hours (2.049E+016 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 2.93e-005 3.66 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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