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3-Chloro-7-[1-(2,4-dichlorophenoxy)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine
Cc1c(c2nccc(n2n1)C(C)Oc3ccc(cc3Cl)Cl)Cl
InChI=1S/C15H12Cl3N3O/c1-8-14(18)15-19-6-5-12(21(15)20-8)9(2)22-13-4-3-10(16)7-11(13)17/h3-7,9H,1-2H3
LRONLQIQZDSXHI-UHFFFAOYSA-N
CSID:4340727, http://www.chemspider.com/Chemical-Structure.4340727.html (accessed 18:35, Aug 2, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.03 (Adapted Stein & Brown method) Melting Pt (deg C): 180.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.1324 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -8.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2171 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6583 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0619 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0881 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 14.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 60.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.2858 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4140 Log Koc: 3.617 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 = 3.474 (BCF = 2982) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.22E+007 hours (1.758E+006 days) Half-Life from Model Lake : 4.604E+008 hours (1.918E+007 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 5.92e-005 4.06 1000 Water 2.12 4.32e+003 1000 Soil 72.9 8.64e+003 1000 Sediment 25 3.89e+004 0 Persistence Time: 1.08e+004 hr
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