Try beta.chemspider
2-Isopropyl-6-methyl-4-pyrimidinol
Cc1cc(nc(n1)C(C)C)O
InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
AJPIUNPJBFBUKK-UHFFFAOYSA-N
CSID:16799, http://www.chemspider.com/Chemical-Structure.16799.html (accessed 23:01, Jun 3, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.96 (Adapted Stein & Brown method) Melting Pt (deg C): 128.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-006 (Modified Grain method) Subcooled liquid VP: 4.93E-005 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): 6945 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25380 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -7.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8628 (weeks ) Biowin4 (Primary Survey Model) : 3.6282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2161 Biowin6 (MITI Non-Linear Model): 0.1323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3580 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): 0.00657 Pa (4.93E-005 mm Hg) Log Koa (Koawin est ): 8.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000456 Octanol/air (Koa) model: 4.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0352 Octanol/air (Koa) model: 0.0035 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1058 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.526 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): 0.0257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1210 Log Koc: 3.083 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 = 0.228 (BCF = 1.689) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 2.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.329E+005 hours (1.387E+004 days) Half-Life from Model Lake : 3.631E+006 hours (1.513E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0423 2.71 1000 Water 33.8 360 1000 Soil 66.1 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 576 hr
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