Try beta.chemspider
Methyl 4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoate
COC(=O)C(CCN1C=NC2=C(N=CN=C21)N)O
InChI=1S/C10H13N5O3/c1-18-10(17)6(16)2-3-15-5-14-7-8(11)12-4-13-9(7)15/h4-6,16H,2-3H2,1H3,(H2,11,12,13)
HNKGMGPCSSJYOT-UHFFFAOYSA-N
CSID:9833607, http://www.chemspider.com/Chemical-Structure.9833607.html (accessed 09:13, Apr 23, 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) = -1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.60 (Adapted Stein & Brown method) Melting Pt (deg C): 196.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-011 (Modified Grain method) Subcooled liquid VP: 2.21E-009 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): 1.193e+004 log Kow used: -1.19 (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 Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.727E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.19 (KowWin est) Log Kaw used: -13.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7271 Biowin2 (Non-Linear Model) : 0.9388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8092 (weeks ) Biowin4 (Primary Survey Model) : 3.7353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3769 Biowin6 (MITI Non-Linear Model): 0.1847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4786 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): 2.95E-007 Pa (2.21E-009 mm Hg) Log Koa (Koawin est ): 12.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 0.395 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5085 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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]: Total Kb for pH > 8 at 25 deg C : 5.715E-001 L/mol-sec Kb Half-Life at pH 8: 14.037 days Kb Half-Life at pH 7: 140.373 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.19 (estimated) Volatilization from Water: Henry LC: 9.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.47E+011 hours (3.946E+010 days) Half-Life from Model Lake : 1.033E+013 hours (4.304E+011 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 1.21e-005 1.25 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight