Try beta.chemspider
1-[7-(4-Fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl]-1-propanone
CCC(=O)N1c2ncnn2C(CC1c3ccc(cc3)OC)c4ccc(cc4)F
InChI=1S/C21H21FN4O2/c1-3-20(27)25-18(14-6-10-17(28-2)11-7-14)12-19(26-21(25)23-13-24-26)15-4-8-16(22)9-5-15/h4-11,13,18-19H,3,12H2,1-2H3
XEQVCSZVGKRZLM-UHFFFAOYSA-N
CSID:5001629, http://www.chemspider.com/Chemical-Structure.5001629.html (accessed 20:38, Apr 29, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.31 (Adapted Stein & Brown method) Melting Pt (deg C): 213.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 0.1896 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.679E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -10.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0985 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8392 (months ) Biowin4 (Primary Survey Model) : 3.5949 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0440 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5996 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 16.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 2.64E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0965 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.226E+005 Log Koc: 5.509 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 = 3.203 (BCF = 1596) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.277E+009 hours (1.782E+008 days) Half-Life from Model Lake : 4.666E+010 hours (1.944E+009 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 5.07e-005 5.69 1000 Water 5.88 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 3.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight