Try beta.chemspider
N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CCC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)C3CC3)C1
InChI=1S/C18H24N2OS/c1-4-18(2,3)12-7-8-13-14(10-19)17(22-15(13)9-12)20-16(21)11-5-6-11/h11-12H,4-9H2,1-3H3,(H,20,21)
CAEFUWXWLPGFOS-UHFFFAOYSA-N
CSID:3549919, http://www.chemspider.com/Chemical-Structure.3549919.html (accessed 10:07, Apr 30, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.94 (Adapted Stein & Brown method) Melting Pt (deg C): 206.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-010 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 2.222 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.6 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 : 1.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -6.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9301 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1511 (months ) Biowin4 (Primary Survey Model) : 3.3779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2107 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7999 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): 8.28E-006 Pa (6.21E-008 mm Hg) Log Koa (Koawin est ): 10.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 0.00397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.8707 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 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): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.234E+004 Log Koc: 4.349 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 = 2.348 (BCF = 222.9) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.548E+004 hours (3145 days) Half-Life from Model Lake : 8.235E+005 hours (3.431E+004 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0346 1.37 1000 Water 13 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 3.54 1.3e+004 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight