Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
N-[(2E)-3-Chloro-2-buten-1-yl]adenosine
Cl\C(=C\CNc3ncnc1c3ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C
InChI=1S/C14H18ClN5O4/c1-7(15)2-3-16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(4-21)24-14/h2,5-6,8,10-11,14,21-23H,3-4H2,1H3,(H,16,17,18)/b7-2+/t8-,10-,11-,14-/m1/s1
OIBGKMMIUNVDRK-CPDSEGQASA-N
CSID:8445100, http://www.chemspider.com/Chemical-Structure.8445100.html (accessed 16:18, May 19, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.67 (Adapted Stein & Brown method) Melting Pt (deg C): 250.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-016 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 939 log Kow used: 0.92 (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: Vinyl/Allyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.930E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -19.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3619 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5760 (weeks-months) Biowin4 (Primary Survey Model) : 3.5040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1536 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5505 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): 5.24E-012 Pa (3.93E-014 mm Hg) Log Koa (Koawin est ): 20.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E+005 Octanol/air (Koa) model: 1.38E+008 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 = 265.4351 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.013 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 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: 0.92 (estimated) Volatilization from Water: Henry LC: 3.62E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.051E+018 hours (1.271E+017 days) Half-Life from Model Lake : 3.328E+019 hours (1.387E+018 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.81e-007 0.933 1000 Water 41.5 900 1000 Soil 58.4 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight