Try beta.chemspider
2-(2-Chlorophenyl)-7-(2,4-dimethoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)c3ccccc3Cl)c4ccc(cc4OC)OC)C(=O)N
InChI=1S/C21H20ClN5O3/c1-11-17(19(23)28)18(14-9-8-12(29-2)10-16(14)30-3)27-21(24-11)25-20(26-27)13-6-4-5-7-15(13)22/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)
XBMYDNFDSHGSLT-UHFFFAOYSA-N
CSID:4467608, http://www.chemspider.com/Chemical-Structure.4467608.html (accessed 01:45, May 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.79 (Adapted Stein & Brown method) Melting Pt (deg C): 296.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-016 (Modified Grain method) Subcooled liquid VP: 6.15E-013 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): 1.628 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.020E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -19.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8363 Biowin2 (Non-Linear Model) : 0.8941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8810 (months ) Biowin4 (Primary Survey Model) : 3.4276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3556 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6517 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): 8.2E-011 Pa (6.15E-013 mm Hg) Log Koa (Koawin est ): 23.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+004 Octanol/air (Koa) model: 5.28E+010 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 = 307.9372 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.009 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 6.774E+005 Log Koc: 5.831 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 = 2.107 (BCF = 127.9) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 5.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+018 hours (9.93E+016 days) Half-Life from Model Lake : 2.6E+019 hours (1.083E+018 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 7.73e-009 0.681 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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