Try beta.chemspider
2-[7-(2-Methyl-2-propanyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]-N-(2-phenylethyl)acetamide
CC(C)(C)C1CCc2c(sc3c2c(=O)n(nn3)CC(=O)NCCc4ccccc4)C1
InChI=1S/C23H28N4O2S/c1-23(2,3)16-9-10-17-18(13-16)30-21-20(17)22(29)27(26-25-21)14-19(28)24-12-11-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,28)
FTEKWVJGSRRQIA-UHFFFAOYSA-N
CSID:2479029, http://www.chemspider.com/Chemical-Structure.2479029.html (accessed 22:11, May 21, 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) = 6.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.49 (Adapted Stein & Brown method) Melting Pt (deg C): 272.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-011 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): 0.005695 log Kow used: 6.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.629E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.53 (KowWin est) Log Kaw used: -8.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7544 Biowin2 (Non-Linear Model) : 0.5803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9418 (months ) Biowin4 (Primary Survey Model) : 3.2235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1996 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9541 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 14.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 112 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 = 156.7337 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.461E+005 Log Koc: 5.165 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 = 4.329 (BCF = 2.133e+004) log Kow used: 6.53 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.665E+006 hours (2.777E+005 days) Half-Life from Model Lake : 7.271E+007 hours (3.03E+006 days) Removal In Wastewater Treatment: Total removal: 93.47 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.70 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 0.0116 1.13 1000 Water 1.91 1.44e+003 1000 Soil 32.8 2.88e+003 1000 Sediment 65.3 1.3e+004 0 Persistence Time: 4.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight