- Double-bond stereo
- 4 of 4 defined stereocentres
N-{(2E)-3-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamide
c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O)[N+](=O)[O-]
InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
UHHBFOLQOQSPLU-WGRQDFERSA-N
CSID:3571884, http://www.chemspider.com/Chemical-Structure.3571884.html (accessed 12:21, Mar 29, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 838.00 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-026 (Modified Grain method) Subcooled liquid VP: 3.36E-022 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): 1940 log Kow used: 0.37 (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: Aromatic Amines Phenols Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.103E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -33.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 33.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3952 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2183 (months ) Biowin4 (Primary Survey Model) : 3.4819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3182 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3989 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): 4.48E-020 Pa (3.36E-022 mm Hg) Log Koa (Koawin est ): 33.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E+013 Octanol/air (Koa) model: 8.43E+020 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 = 298.9148 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 306.5148 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.764 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.125 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 10.97 Log Koc: 1.040 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: 0.37 (estimated) Volatilization from Water: Henry LC: 1.67E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.628E+031 hours (3.178E+030 days) Half-Life from Model Lake : 8.321E+032 hours (3.467E+031 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.6e-012 0.611 1000 Water 47.8 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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