Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,4R)-2-(6-Amino-9H-purin-9-yl)tetrahydro-3,4-furandiol
NC1=NC=NC2=C1N=CN2[C@@H]1OC[C@@H](O)[C@H]1O
InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1
DTGVOXMKTYPSSO-NVMQTXNBSA-N
CSID:5254641, http://www.chemspider.com/Chemical-Structure.5254641.html (accessed 17:18, 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) = -1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.64 (Adapted Stein & Brown method) Melting Pt (deg C): 205.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-010 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): 2.125e+004 log Kow used: -1.40 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.055E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.40 (KowWin est) Log Kaw used: -19.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3710 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8513 (weeks ) Biowin4 (Primary Survey Model) : 3.6463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2460 Biowin6 (MITI Non-Linear Model): 0.0277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3740 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): 2.28E-008 Pa (1.71E-010 mm Hg) Log Koa (Koawin est ): 17.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 1.04E+005 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 = 227.2296 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 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: -1.40 (estimated) Volatilization from Water: Henry LC: 2.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.938E+017 hours (1.641E+016 days) Half-Life from Model Lake : 4.296E+018 hours (1.79E+017 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 3.8e-010 1.13 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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