Try beta.chemspider
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-isopropoxybenzamide
CC1CCc2c(sc(c2C#N)NC(=O)c3cccc(c3)OC(C)C)C1
InChI=1S/C20H22N2O2S/c1-12(2)24-15-6-4-5-14(10-15)19(23)22-20-17(11-21)16-8-7-13(3)9-18(16)25-20/h4-6,10,12-13H,7-9H2,1-3H3,(H,22,23)
XBMDZRRFDZPPNN-UHFFFAOYSA-N
CSID:2252595, http://www.chemspider.com/Chemical-Structure.2252595.html (accessed 16:55, Aug 5, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.36 (Adapted Stein & Brown method) Melting Pt (deg C): 230.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-011 (Modified Grain method) Subcooled liquid VP: 2.9E-009 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): 0.8208 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.017E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2279 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2211 (months ) Biowin4 (Primary Survey Model) : 3.5537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1062 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6607 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): 3.87E-007 Pa (2.9E-009 mm Hg) Log Koa (Koawin est ): 12.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76 Octanol/air (Koa) model: 0.807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7216 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.328E+004 Log Koc: 4.123 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 = 2.533 (BCF = 341.3) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.342E+006 hours (3.892E+005 days) Half-Life from Model Lake : 1.019E+008 hours (4.246E+006 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.028 1.24 1000 Water 12.1 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 5.88 1.3e+004 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight