Try beta.chemspider
N-(2,4-Dimethylphenyl)-2-[3-(4-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
Cc1ccc(c(c1)C)NC(=O)Cn2cnc3c(c2=O)nnn3Cc4ccc(cc4)F
InChI=1S/C21H19FN6O2/c1-13-3-8-17(14(2)9-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-15-4-6-16(22)7-5-15/h3-9,12H,10-11H2,1-2H3,(H,24,29)
WNFHBDVFCDXXOO-UHFFFAOYSA-N
CSID:20274640, http://www.chemspider.com/Chemical-Structure.20274640.html (accessed 09:38, May 4, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.65 (Adapted Stein & Brown method) Melting Pt (deg C): 273.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 437.6 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.786E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2737 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6360 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0797 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6531 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 36.1 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 = 48.7663 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.632 Hrs 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 : 1.756E+005 Log Koc: 5.244 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 = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.14E+011 hours (3.392E+010 days) Half-Life from Model Lake : 8.88E+012 hours (3.7E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00162 5.26 1000 Water 48 4.32e+003 1000 Soil 51.9 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight