Try beta.chemspider
N-[3-{[2-(2,4-Dichlorophenyl)ethyl]amino}-3-oxo-1-(2-thienyl)-1-propen-2-yl]-3,4-dimethylbenzamide
Cc1ccc(cc1C)C(=O)NC(=Cc2cccs2)C(=O)NCCc3ccc(cc3Cl)Cl
InChI=1S/C24H22Cl2N2O2S/c1-15-5-6-18(12-16(15)2)23(29)28-22(14-20-4-3-11-31-20)24(30)27-10-9-17-7-8-19(25)13-21(17)26/h3-8,11-14H,9-10H2,1-2H3,(H,27,30)(H,28,29)
SVXMRGRWRQOUBL-UHFFFAOYSA-N
CSID:3287769, http://www.chemspider.com/Chemical-Structure.3287769.html (accessed 00:14, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.61 (Adapted Stein & Brown method) Melting Pt (deg C): 298.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-016 (Modified Grain method) Subcooled liquid VP: 4.58E-013 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): 0.001443 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.766E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7416 Biowin2 (Non-Linear Model) : 0.3473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4068 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2739 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8759 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-011 Pa (4.58E-013 mm Hg) Log Koa (Koawin est ): 18.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E+004 Octanol/air (Koa) model: 4.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2035 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.773E+006 Log Koc: 6.249 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 = 4.588 (BCF = 3.876e+004) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 9.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+010 hours (5.389E+008 days) Half-Life from Model Lake : 1.411E+011 hours (5.879E+009 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.0129 3.63 1000 Water 0.843 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.09e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight