Try beta.chemspider
N-(5-Bromo-2-pyridinyl)-2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetamide
Cc1cc(nc(n1)SCC(=O)Nc2ccc(cn2)Br)C
InChI=1S/C13H13BrN4OS/c1-8-5-9(2)17-13(16-8)20-7-12(19)18-11-4-3-10(14)6-15-11/h3-6H,7H2,1-2H3,(H,15,18,19)
NDSPFIUVDBETQZ-UHFFFAOYSA-N
CSID:889752, http://www.chemspider.com/Chemical-Structure.889752.html (accessed 06:50, Jul 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.57 (Adapted Stein & Brown method) Melting Pt (deg C): 209.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 28.91 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 348.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.042E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -14.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6340 Biowin2 (Non-Linear Model) : 0.1858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8645 (months ) Biowin4 (Primary Survey Model) : 3.2342 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0864 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1900 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): 5.32E-006 Pa (3.99E-008 mm Hg) Log Koa (Koawin est ): 16.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.564 Octanol/air (Koa) model: 1.75E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5169 E-12 cm3/molecule-sec Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1364 Log Koc: 3.135 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 = 1.384 (BCF = 24.21) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.252E+012 hours (2.605E+011 days) Half-Life from Model Lake : 6.821E+013 hours (2.842E+012 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 3.02e-008 15.5 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight