Try beta.chemspider
3-(4-Chlorophenyl)-N-(2,4-dimethoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide
COc1ccc(c(c1)OC)NC(=O)C2CC(=Nc3n2ncc3c4ccc(cc4)Cl)O
InChI=1S/C21H19ClN4O4/c1-29-14-7-8-16(18(9-14)30-2)24-21(28)17-10-19(27)25-20-15(11-23-26(17)20)12-3-5-13(22)6-4-12/h3-9,11,17H,10H2,1-2H3,(H,24,28)(H,25,27)
WRDFTOVTRNHREZ-UHFFFAOYSA-N
CSID:21361345, http://www.chemspider.com/Chemical-Structure.21361345.html (accessed 03:43, Apr 24, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.26 (Adapted Stein & Brown method) Melting Pt (deg C): 281.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-018 (Modified Grain method) Subcooled liquid VP: 4.32E-015 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): 15.02 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.333E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -18.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8359 Biowin2 (Non-Linear Model) : 0.8928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8788 (months ) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0642 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7812 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): 5.76E-013 Pa (4.32E-015 mm Hg) Log Koa (Koawin est ): 21.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E+006 Octanol/air (Koa) model: 3.05E+008 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 = 193.0299 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 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 : 937 Log Koc: 2.972 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 = 1.231 (BCF = 17.03) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 6.36E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.902E+017 hours (7.925E+015 days) Half-Life from Model Lake : 2.075E+018 hours (8.645E+016 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 1.52e-005 1.33 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight