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[5-(Dimethylamino)-4-(4-phenoxyphenyl)-2-thienyl](phenyl)methanone
CN(C)c1c(cc(s1)C(=O)c2ccccc2)c3ccc(cc3)Oc4ccccc4
InChI=1S/C25H21NO2S/c1-26(2)25-22(17-23(29-25)24(27)19-9-5-3-6-10-19)18-13-15-21(16-14-18)28-20-11-7-4-8-12-20/h3-17H,1-2H3
UBLDMVWCYACHNL-UHFFFAOYSA-N
CSID:3711843, http://www.chemspider.com/Chemical-Structure.3711843.html (accessed 11:14, Apr 26, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.56 (Adapted Stein & Brown method) Melting Pt (deg C): 231.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-011 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 0.003474 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -8.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7470 Biowin2 (Non-Linear Model) : 0.6239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0249 (months ) Biowin4 (Primary Survey Model) : 3.0480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1242 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6069 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): 3.6E-007 Pa (2.7E-009 mm Hg) Log Koa (Koawin est ): 15.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33 Octanol/air (Koa) model: 1.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1754 E-12 cm3/molecule-sec Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.629E+005 Log Koc: 5.212 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 = 3.823 (BCF = 6656) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 2.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.15E+007 hours (1.729E+006 days) Half-Life from Model Lake : 4.527E+008 hours (1.886E+007 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0212 10.6 1000 Water 1.37 1.44e+003 1000 Soil 40.4 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 5.68e+003 hr
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