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2,4-Bis[(2-methyl-2-propanyl)oxy]-5-[3-(methylsulfanyl)phenyl]pyrimidine
CC(C)(C)Oc1c(cnc(n1)OC(C)(C)C)c2cccc(c2)SC
InChI=1S/C19H26N2O2S/c1-18(2,3)22-16-15(13-9-8-10-14(11-13)24-7)12-20-17(21-16)23-19(4,5)6/h8-12H,1-7H3
HDRGSWUEEYADOO-UHFFFAOYSA-N
CSID:715378, http://www.chemspider.com/Chemical-Structure.715378.html (accessed 13:06, Jun 14, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.21 (Adapted Stein & Brown method) Melting Pt (deg C): 181.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-006 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): 0.01685 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.657E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4786 Biowin2 (Non-Linear Model) : 0.2971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8930 (months ) Biowin4 (Primary Survey Model) : 3.1952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2510 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5105 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 12.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0541 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.816E+004 Log Koc: 4.259 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 = 4.337 (BCF = 2.173e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+005 hours (4366 days) Half-Life from Model Lake : 1.143E+006 hours (4.764E+004 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.0285 9.85 1000 Water 1.66 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 5.31e+003 hr
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