Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
c1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)NCc4ccc5c(c4)OCO5)c6ccccc6
InChI=1S/C27H20N4O3/c32-27(28-16-18-11-12-24-25(13-18)34-17-33-24)22-15-26-29-21(19-7-3-1-4-8-19)14-23(31(26)30-22)20-9-5-2-6-10-20/h1-15H,16-17H2,(H,28,32)
WEVKAFJNMDBTHH-UHFFFAOYSA-N
CSID:1055426, http://www.chemspider.com/Chemical-Structure.1055426.html (accessed 23:20, May 18, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.40 (Adapted Stein & Brown method) Melting Pt (deg C): 305.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-016 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.01433 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.559E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -18.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2642 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0816 (months ) Biowin4 (Primary Survey Model) : 3.5701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0177 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4982 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): 2.45E-011 Pa (1.84E-013 mm Hg) Log Koa (Koawin est ): 24.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+005 Octanol/air (Koa) model: 1.02E+012 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 = 92.2080 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 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 : 9.662E+004 Log Koc: 4.985 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 = 3.832 (BCF = 6792) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 4.59E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.701E+017 hours (1.126E+016 days) Half-Life from Model Lake : 2.947E+018 hours (1.228E+017 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 1.4e-007 2.78 1000 Water 2.68 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 5.04e+003 hr
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