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1-[2-Amino-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2(1H)-pyrimidinone
c1cnc(=O)n(c1)C2CC(C(C2N)O)CO
InChI=1S/C10H15N3O3/c11-8-7(4-6(5-14)9(8)15)13-3-1-2-12-10(13)16/h1-3,6-9,14-15H,4-5,11H2
BSXUSNWVPBLSKG-UHFFFAOYSA-N
CSID:164944, http://www.chemspider.com/Chemical-Structure.164944.html (accessed 23:42, May 2, 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) = -2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.61 (Adapted Stein & Brown method) Melting Pt (deg C): 161.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 1.762e+005 log Kow used: -2.40 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.078E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.40 (KowWin est) Log Kaw used: -13.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1116 Biowin2 (Non-Linear Model) : 0.9591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0458 (weeks ) Biowin4 (Primary Survey Model) : 3.8249 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5413 Biowin6 (MITI Non-Linear Model): 0.1018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2351 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): 6.09E-006 Pa (4.57E-008 mm Hg) Log Koa (Koawin est ): 11.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.492 Octanol/air (Koa) model: 0.0931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.0409 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.323 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.961 (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: -2.40 (estimated) Volatilization from Water: Henry LC: 2.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.419E+012 hours (1.425E+011 days) Half-Life from Model Lake : 3.73E+013 hours (1.554E+012 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 1.4e-007 2.38 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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