Try beta.chemspider
3-(6-Oxo-3,6-dihydro-9H-purin-9-yl)propanoic acid
c1[nH]c2c(c(=O)n1)ncn2CCC(=O)O
InChI=1S/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
MKWZIJJOHBDENE-UHFFFAOYSA-N
CSID:223473, http://www.chemspider.com/Chemical-Structure.223473.html (accessed 06:22, Jun 1, 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) = -2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.25 (Adapted Stein & Brown method) Melting Pt (deg C): 205.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-010 (Modified Grain method) Subcooled liquid VP: 6.47E-008 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): 1e+006 log Kow used: -2.93 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.161E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.93 (KowWin est) Log Kaw used: -13.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7211 Biowin2 (Non-Linear Model) : 0.6672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1037 (weeks ) Biowin4 (Primary Survey Model) : 3.9330 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3977 Biowin6 (MITI Non-Linear Model): 0.1481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1537 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): 8.63E-006 Pa (6.47E-008 mm Hg) Log Koa (Koawin est ): 10.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.348 Octanol/air (Koa) model: 0.00403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4754 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.25 Log Koc: 1.853 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: -2.93 (estimated) Volatilization from Water: Henry LC: 1.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.827E+011 hours (2.011E+010 days) Half-Life from Model Lake : 5.266E+012 hours (2.194E+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 8.09e-007 2.09 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight