Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-1-(4-phenyl-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)N2CCc3c(ccs3)C2c4ccccc4
InChI=1S/C22H19NOS/c24-21(12-11-17-7-3-1-4-8-17)23-15-13-20-19(14-16-25-20)22(23)18-9-5-2-6-10-18/h1-12,14,16,22H,13,15H2/b12-11+
FPRLPZDKCCCXAE-VAWYXSNFSA-N
CSID:10965194, http://www.chemspider.com/Chemical-Structure.10965194.html (accessed 07:36, Jul 6, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.41 (Adapted Stein & Brown method) Melting Pt (deg C): 208.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-010 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 0.2933 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.904E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -10.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1041 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3507 (weeks-months) Biowin4 (Primary Survey Model) : 3.4960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1237 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7964 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): 6.03E-006 Pa (4.52E-008 mm Hg) Log Koa (Koawin est ): 15.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.498 Octanol/air (Koa) model: 345 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5577 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.2177 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.506 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): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.312E+006 Log Koc: 6.118 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 = 3.224 (BCF = 1675) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.969E+008 hours (2.07E+007 days) Half-Life from Model Lake : 5.421E+009 hours (2.259E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.000358 2.78 1000 Water 7.65 900 1000 Soil 70.7 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 2.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight