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2-({N-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylglycyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCn1c(c(cn1)CN(C)CC(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N)C
InChI=1S/C20H29N5O2S/c1-5-25-13(3)14(9-22-25)10-24(4)11-17(26)23-20-18(19(21)27)15-7-6-12(2)8-16(15)28-20/h9,12H,5-8,10-11H2,1-4H3,(H2,21,27)(H,23,26)
PTRJMCKUSANAHZ-UHFFFAOYSA-N
CSID:12600019, http://www.chemspider.com/Chemical-Structure.12600019.html (accessed 01:04, May 10, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.74 (Adapted Stein & Brown method) Melting Pt (deg C): 275.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 9.62E-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): 15.7 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 643.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.716E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -14.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9345 Biowin2 (Non-Linear Model) : 0.8975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7196 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1828 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3052 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3599 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): 1.28E-009 Pa (9.62E-012 mm Hg) Log Koa (Koawin est ): 17.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+003 Octanol/air (Koa) model: 5.85E+004 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 = 292.5159 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.327 Min 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 : 3687 Log Koc: 3.567 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 = 1.345 (BCF = 22.14) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 4.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.508E+013 hours (1.045E+012 days) Half-Life from Model Lake : 2.736E+014 hours (1.14E+013 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 2.15e-005 0.878 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.31e+003 hr
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