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4,6-Dimethyl-2-({2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}sulfanyl)pyrimidine
Cc1cc(nc(n1)SCCOc2ccc(cc2)C(C)(C)C)C
InChI=1S/C18H24N2OS/c1-13-12-14(2)20-17(19-13)22-11-10-21-16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3
PSWWPIWOJIPYGW-UHFFFAOYSA-N
CSID:2383176, http://www.chemspider.com/Chemical-Structure.2383176.html (accessed 11:00, Apr 30, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.06 (Adapted Stein & Brown method) Melting Pt (deg C): 162.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-007 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 0.1054 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.178E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -5.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6542 Biowin2 (Non-Linear Model) : 0.5484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 3.1778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2576 Biowin6 (MITI Non-Linear Model): 0.0597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7276 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): 0.000705 Pa (5.29E-006 mm Hg) Log Koa (Koawin est ): 11.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 0.0664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.1832 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.27E+004 Log Koc: 4.515 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 = 3.781 (BCF = 6035) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 5.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.742E+004 hours (725.8 days) Half-Life from Model Lake : 1.902E+005 hours (7924 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.0378 3.71 1000 Water 3.54 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 53.3 1.3e+004 0 Persistence Time: 3.71e+003 hr
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