Try beta.chemspider
2-Amino-N-(2,4-dimethylphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1ccc(c(c1)C)NC(=O)c2c3c(sc2N)CC(CC3)C(C)(C)C
InChI=1S/C21H28N2OS/c1-12-6-9-16(13(2)10-12)23-20(24)18-15-8-7-14(21(3,4)5)11-17(15)25-19(18)22/h6,9-10,14H,7-8,11,22H2,1-5H3,(H,23,24)
UPERXELYQDPAPF-UHFFFAOYSA-N
CSID:2193613, http://www.chemspider.com/Chemical-Structure.2193613.html (accessed 07:40, Apr 23, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.51 (Adapted Stein & Brown method) Melting Pt (deg C): 220.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-011 (Modified Grain method) Subcooled liquid VP: 9.87E-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): 0.1667 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8672 Biowin2 (Non-Linear Model) : 0.7646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0197 (months ) Biowin4 (Primary Survey Model) : 3.2916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0594 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4779 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): 1.32E-006 Pa (9.87E-009 mm Hg) Log Koa (Koawin est ): 13.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.0329 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.621E+004 Log Koc: 4.936 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 = 3.385 (BCF = 2427) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.29E+006 hours (3.871E+005 days) Half-Life from Model Lake : 1.013E+008 hours (4.223E+006 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0123 0.921 1000 Water 6.23 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 36.7 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight