5-(2-Amino-4-hydroxy-6-oxo-1,6-dihydro-5-pyrimidinyl)pentanoic acid
C(CCC(=O)O)Cc1c(=O)[nH]c(nc1O)N
InChI=1S/C9H13N3O4/c10-9-11-7(15)5(8(16)12-9)3-1-2-4-6(13)14/h1-4H2,(H,13,14)(H4,10,11,12,15,16)
QKBPGLUICBUYJE-UHFFFAOYSA-N
CSID:133951, http://www.chemspider.com/Chemical-Structure.133951.html (accessed 14:07, Apr 20, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.21 (Adapted Stein & Brown method) Melting Pt (deg C): 240.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 2.59E-012 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): 2022 log Kow used: -0.14 (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: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -18.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0809 Biowin2 (Non-Linear Model) : 0.9857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1674 (weeks ) Biowin4 (Primary Survey Model) : 4.2404 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7028 Biowin6 (MITI Non-Linear Model): 0.6701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6917 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.45E-010 Pa (2.59E-012 mm Hg) Log Koa (Koawin est ): 18.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+003 Octanol/air (Koa) model: 4.52E+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 = 55.0965 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.330 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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: -0.14 (estimated) Volatilization from Water: Henry LC: 9.62E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.174E+016 hours (3.823E+015 days) Half-Life from Model Lake : 1.001E+018 hours (4.17E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.24e-007 3.44 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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