Try beta.chemspider
- Double-bond stereo
(2E)-3-[4-(Dimethylamino)phenyl]-1-[4-(phenylsulfanyl)phenyl]-2-propen-1-one
CN(C)c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)Sc3ccccc3
InChI=1S/C23H21NOS/c1-24(2)20-13-8-18(9-14-20)10-17-23(25)19-11-15-22(16-12-19)26-21-6-4-3-5-7-21/h3-17H,1-2H3/b17-10+
AFHVSMFBYMEQGP-LICLKQGHSA-N
CSID:4687754, http://www.chemspider.com/Chemical-Structure.4687754.html (accessed 23:00, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.59 (Adapted Stein & Brown method) Melting Pt (deg C): 193.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-009 (Modified Grain method) Subcooled liquid VP: 7.12E-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): 0.03143 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.821E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -9.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5061 Biowin2 (Non-Linear Model) : 0.0487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1495 (months ) Biowin4 (Primary Survey Model) : 3.0238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2044 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9593 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 15.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.2696 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.9296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+005 Log Koc: 5.057 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 = 3.182 (BCF = 1521) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 2.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.163E+007 hours (2.151E+006 days) Half-Life from Model Lake : 5.633E+008 hours (2.347E+007 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.000861 1.11 1000 Water 2.15 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 50.2 1.3e+004 0 Persistence Time: 5.3e+003 hr
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