Try beta.chemspider
- 4 of 4 defined stereocentres
7-Acetamido-3-(beta-D-ribofuranosyl)-3,5-dihydro-4H-imidazo[4,5-d]pyridazin-4-one
CC(=O)Nc1c2c(c(=O)[nH]n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI=1S/C12H15N5O6/c1-4(19)14-10-6-7(11(22)16-15-10)17(3-13-6)12-9(21)8(20)5(2-18)23-12/h3,5,8-9,12,18,20-21H,2H2,1H3,(H,16,22)(H,14,15,19)/t5-,8-,9-,12-/m1/s1
RJSJUXYLUJODBZ-JJNLEZRASA-N
CSID:4881659, http://www.chemspider.com/Chemical-Structure.4881659.html (accessed 22:58, May 15, 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) = -2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.84 (Adapted Stein & Brown method) Melting Pt (deg C): 314.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-022 (Modified Grain method) Subcooled liquid VP: 6.88E-019 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): 5.099e+004 log Kow used: -2.43 (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: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.190E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.43 (KowWin est) Log Kaw used: -22.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9317 Biowin2 (Non-Linear Model) : 0.7320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8974 (weeks ) Biowin4 (Primary Survey Model) : 3.9625 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4638 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4180 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): 9.17E-017 Pa (6.88E-019 mm Hg) Log Koa (Koawin est ): 19.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+010 Octanol/air (Koa) model: 1.76E+007 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 = 88.8356 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.445 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: -2.43 (estimated) Volatilization from Water: Henry LC: 1.27E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.315E+020 hours (3.464E+019 days) Half-Life from Model Lake : 9.07E+021 hours (3.779E+020 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 9.64e-005 2.89 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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