Try beta.chemspider
2-Bromo-N-[2-(2-methyl-2-propanyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide
CC(C)(C)n1c(c2c(n1)CSC2)NC(=O)c3ccccc3Br
InChI=1S/C16H18BrN3OS/c1-16(2,3)20-14(11-8-22-9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)
VIACWXFGVFRFKF-UHFFFAOYSA-N
CSID:2709040, http://www.chemspider.com/Chemical-Structure.2709040.html (accessed 19:27, May 9, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.67 (Adapted Stein & Brown method) Melting Pt (deg C): 212.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 1.174 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.130E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4824 Biowin2 (Non-Linear Model) : 0.0430 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9564 (months ) Biowin4 (Primary Survey Model) : 3.1975 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1355 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7011 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 15.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6458 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1580 Log Koc: 3.199 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 = 2.490 (BCF = 308.9) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.59E+010 hours (6.626E+008 days) Half-Life from Model Lake : 1.735E+011 hours (7.228E+009 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.59e-005 5.28 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight