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4-[4-(2-Thienyl)-2-pyrimidinyl]phenyl 3-methylbenzoate
Cc1cccc(c1)C(=O)Oc2ccc(cc2)c3nccc(n3)c4cccs4
InChI=1S/C22H16N2O2S/c1-15-4-2-5-17(14-15)22(25)26-18-9-7-16(8-10-18)21-23-12-11-19(24-21)20-6-3-13-27-20/h2-14H,1H3
CUYCHHMSFKLUNS-UHFFFAOYSA-N
CSID:2546558, http://www.chemspider.com/Chemical-Structure.2546558.html (accessed 02:09, Jul 4, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.09 (Adapted Stein & Brown method) Melting Pt (deg C): 228.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-009 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): 0.3031 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.220E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7991 Biowin2 (Non-Linear Model) : 0.9150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4415 (weeks-months) Biowin4 (Primary Survey Model) : 3.4708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0961 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6044 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 13.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0530 E-12 cm3/molecule-sec Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.296E+005 Log Koc: 5.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.966E-001 L/mol-sec Kb Half-Life at pH 8: 27.045 days Kb Half-Life at pH 7: 270.447 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.063 (BCF = 1157) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.593E+007 hours (1.914E+006 days) Half-Life from Model Lake : 5.011E+008 hours (2.088E+007 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.042 11.6 1000 Water 9.12 900 1000 Soil 74.4 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 2.02e+003 hr
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