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N-(4-Biphenylyl)-2-methoxy-4-(methylsulfanyl)benzamide
COc1cc(ccc1C(=O)Nc2ccc(cc2)c3ccccc3)SC
InChI=1S/C21H19NO2S/c1-24-20-14-18(25-2)12-13-19(20)21(23)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,22,23)
VXWVKIYHZRCAMS-UHFFFAOYSA-N
CSID:843505, http://www.chemspider.com/Chemical-Structure.843505.html (accessed 03:07, Jul 8, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.24 (Adapted Stein & Brown method) Melting Pt (deg C): 233.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.2518 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.990E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -11.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0513 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0938 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6399 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 16.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 5.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5285 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 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 : 3.119E+004 Log Koc: 4.494 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 = 3.262 (BCF = 1829) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.756E+009 hours (2.815E+008 days) Half-Life from Model Lake : 7.37E+010 hours (3.071E+009 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.000656 1.83 1000 Water 7.4 900 1000 Soil 69.2 1.8e+003 1000 Sediment 23.4 8.1e+003 0 Persistence Time: 2.35e+003 hr
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