Try beta.chemspider
2-[(2,4-Dichlorobenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1ccc(cc1)CCNC(=O)c2c3c(sc2NC(=O)c4ccc(cc4Cl)Cl)CCCC3
InChI=1S/C24H22Cl2N2O2S/c25-16-10-11-17(19(26)14-16)22(29)28-24-21(18-8-4-5-9-20(18)31-24)23(30)27-13-12-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H,27,30)(H,28,29)
KCHZPMFCCLPCKT-UHFFFAOYSA-N
CSID:1631601, http://www.chemspider.com/Chemical-Structure.1631601.html (accessed 00:11, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.60 (Adapted Stein & Brown method) Melting Pt (deg C): 301.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-016 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 0.0007765 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.094E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -11.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8697 Biowin2 (Non-Linear Model) : 0.7628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4288 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4432 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2289 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): 4.23E-011 Pa (3.17E-013 mm Hg) Log Koa (Koawin est ): 18.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+004 Octanol/air (Koa) model: 1.72E+006 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 = 189.6835 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.047E+005 Log Koc: 5.311 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 = 4.559 (BCF = 3.62e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 5.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.408E+010 hours (1.003E+009 days) Half-Life from Model Lake : 2.627E+011 hours (1.095E+010 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00555 1.35 1000 Water 0.8 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 58.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight