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2-(Benzylsulfanyl)-4-(4-methylphenoxy)thieno[3,2-d]pyrimidine
Cc1ccc(cc1)Oc2c3c(ccs3)nc(n2)SCc4ccccc4
InChI=1S/C20H16N2OS2/c1-14-7-9-16(10-8-14)23-19-18-17(11-12-24-18)21-20(22-19)25-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
MKIYDHYAAXJYSI-UHFFFAOYSA-N
CSID:2789743, http://www.chemspider.com/Chemical-Structure.2789743.html (accessed 23:17, Jul 6, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.81 (Adapted Stein & Brown method) Melting Pt (deg C): 217.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-010 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.01766 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.503E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -6.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8887 Biowin2 (Non-Linear Model) : 0.9211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2828 (weeks-months) Biowin4 (Primary Survey Model) : 3.3354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1008 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1966 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): 1.95E-006 Pa (1.46E-008 mm Hg) Log Koa (Koawin est ): 13.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54 Octanol/air (Koa) model: 4.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1270 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.489E+005 Log Koc: 5.543 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 = 4.220 (BCF = 1.661e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 3.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.583E+005 hours (1.493E+004 days) Half-Life from Model Lake : 3.908E+006 hours (1.629E+005 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.0328 2.27 1000 Water 2.81 900 1000 Soil 33.1 1.8e+003 1000 Sediment 64.1 8.1e+003 0 Persistence Time: 2.87e+003 hr
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