Try beta.chemspider
N-[3-Cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide
CC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)Cn3nc(nn3)c4ccccc4F)C1
InChI=1S/C22H23FN6OS/c1-22(2,3)13-8-9-14-16(11-24)21(31-18(14)10-13)25-19(30)12-29-27-20(26-28-29)15-6-4-5-7-17(15)23/h4-7,13H,8-10,12H2,1-3H3,(H,25,30)
KLWIRKNOBAHZKY-UHFFFAOYSA-N
CSID:4456536, http://www.chemspider.com/Chemical-Structure.4456536.html (accessed 12:15, Jun 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.89 (Adapted Stein & Brown method) Melting Pt (deg C): 276.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.44E-012 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): 1.221 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 690.33 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 : 2.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.805E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -11.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0620 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4744 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1541 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9811 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): 1.13E-009 Pa (8.44E-012 mm Hg) Log Koa (Koawin est ): 14.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+003 Octanol/air (Koa) model: 69.5 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 = 120.0720 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.069 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.317E+006 Log Koc: 6.635 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 = 1.909 (BCF = 81.14) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 2.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.783E+009 hours (2.41E+008 days) Half-Life from Model Lake : 6.309E+010 hours (2.629E+009 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0122 1.36 1000 Water 7.27 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.582 3.89e+004 0 Persistence Time: 4.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight