Try beta.chemspider
- 4 of 4 defined stereocentres
4-[(4-Nitrobenzyl)sulfanyl]-1-(beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidine
c1cc(ccc1CSc2c3cnn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]
InChI=1S/C17H17N5O6S/c23-6-12-13(24)14(25)17(28-12)21-15-11(5-20-21)16(19-8-18-15)29-7-9-1-3-10(4-2-9)22(26)27/h1-5,8,12-14,17,23-25H,6-7H2/t12-,13-,14-,17-/m1/s1
NSHWXIMQXLHUQU-VMUDFCTBSA-N
CSID:90578, http://www.chemspider.com/Chemical-Structure.90578.html (accessed 00:57, Jul 27, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.73 (Adapted Stein & Brown method) Melting Pt (deg C): 277.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-019 (Modified Grain method) Subcooled liquid VP: 4.13E-016 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): 106.6 log Kow used: 1.11 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.510E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -20.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3717 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5740 (weeks-months) Biowin4 (Primary Survey Model) : 3.5129 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1455 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3669 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): 5.51E-014 Pa (4.13E-016 mm Hg) Log Koa (Koawin est ): 21.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+007 Octanol/air (Koa) model: 6.9E+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 = 246.2546 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 15.77 Log Koc: 1.198 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 = -0.496 (BCF = 0.3194) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 1.12E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+019 hours (4.461E+017 days) Half-Life from Model Lake : 1.168E+020 hours (4.866E+018 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 6.01e-006 1.04 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.08e+003 hr
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