Try beta.chemspider
Isopropyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CC1=C(C(n2c(ncn2)N1)c3ccc(cc3)OC(F)F)C(=O)OC(C)C
InChI=1S/C17H18F2N4O3/c1-9(2)25-15(24)13-10(3)22-17-20-8-21-23(17)14(13)11-4-6-12(7-5-11)26-16(18)19/h4-9,14,16H,1-3H3,(H,20,21,22)
WTKUQZCSQDHAGE-UHFFFAOYSA-N
CSID:21097028, http://www.chemspider.com/Chemical-Structure.21097028.html (accessed 08:26, Jun 16, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.04 (Adapted Stein & Brown method) Melting Pt (deg C): 182.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-006 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): 2.298 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 350.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -10.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6464 Biowin2 (Non-Linear Model) : 0.9051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3411 (weeks-months) Biowin4 (Primary Survey Model) : 3.5198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0246 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1063 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): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 14.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 27.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7842 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.089E+004 Log Koc: 4.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.315 (BCF = 206.4) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.209E+008 hours (2.587E+007 days) Half-Life from Model Lake : 6.773E+009 hours (2.822E+008 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 2.62e-005 1.39 1000 Water 11 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.16 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight