Try beta.chemspider
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfanyl]acetamide
COc1ccc(cc1OC)CCNC(=O)CSc2ccc(cc2)F
InChI=1S/C18H20FNO3S/c1-22-16-8-3-13(11-17(16)23-2)9-10-20-18(21)12-24-15-6-4-14(19)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
OSQOYFKDLYOOCE-UHFFFAOYSA-N
CSID:1996181, http://www.chemspider.com/Chemical-Structure.1996181.html (accessed 14:31, Jun 16, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.19 (Adapted Stein & Brown method) Melting Pt (deg C): 208.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-010 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 13.81 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -12.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2998 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7748 (months ) Biowin4 (Primary Survey Model) : 3.6482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3086 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2727 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): 6.11E-006 Pa (4.58E-008 mm Hg) Log Koa (Koawin est ): 15.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.491 Octanol/air (Koa) model: 338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9462 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.794E+004 Log Koc: 4.579 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 = 1.694 (BCF = 49.46) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 2.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.779E+010 hours (1.991E+009 days) Half-Life from Model Lake : 5.214E+011 hours (2.172E+010 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 3.17e-006 3.72 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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