Try beta.chemspider
N-(3,4-Dichlorophenyl)-5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
Cc1cc(nc2n1nc(c2)C(=O)Nc3ccc(c(c3)Cl)Cl)c4ccc(cc4)F
InChI=1S/C20H13Cl2FN4O/c1-11-8-17(12-2-4-13(23)5-3-12)25-19-10-18(26-27(11)19)20(28)24-14-6-7-15(21)16(22)9-14/h2-10H,1H3,(H,24,28)
SEQVBSMDDNHHQK-UHFFFAOYSA-N
CSID:1026505, http://www.chemspider.com/Chemical-Structure.1026505.html (accessed 09:32, Jun 5, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.47 (Adapted Stein & Brown method) Melting Pt (deg C): 253.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-013 (Modified Grain method) Subcooled liquid VP: 1.47E-010 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): 0.02322 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3602 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3323 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2515 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7670 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): 1.96E-008 Pa (1.47E-010 mm Hg) Log Koa (Koawin est ): 20.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 153 Octanol/air (Koa) model: 4.03E+007 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 = 40.2649 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.188 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 : 6956 Log Koc: 3.842 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 = 3.831 (BCF = 6779) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+013 hours (4.399E+011 days) Half-Life from Model Lake : 1.152E+014 hours (4.799E+012 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 1.27e-006 6.37 1000 Water 1.35 4.32e+003 1000 Soil 62.7 8.64e+003 1000 Sediment 36 3.89e+004 0 Persistence Time: 1.26e+004 hr
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