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1-(4-Chlorophenyl)-5-(2-propyn-1-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
C#CCn1cnc2c(c1=O)cnn2c3ccc(cc3)Cl
InChI=1S/C14H9ClN4O/c1-2-7-18-9-16-13-12(14(18)20)8-17-19(13)11-5-3-10(15)4-6-11/h1,3-6,8-9H,7H2
QRVJYJAFXHXENY-UHFFFAOYSA-N
CSID:20293379, http://www.chemspider.com/Chemical-Structure.20293379.html (accessed 04:57, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.11 (Adapted Stein & Brown method) Melting Pt (deg C): 190.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-009 (Modified Grain method) Subcooled liquid VP: 4.12E-007 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): 772.7 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1749.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.656E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -13.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6397 Biowin2 (Non-Linear Model) : 0.4114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3092 (weeks-months) Biowin4 (Primary Survey Model) : 3.4771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1009 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5458 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): 5.49E-005 Pa (4.12E-007 mm Hg) Log Koa (Koawin est ): 15.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0546 Octanol/air (Koa) model: 601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4181 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.496 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2340 Log Koc: 3.369 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 = 0.463 (BCF = 2.903) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.059E+012 hours (1.274E+011 days) Half-Life from Model Lake : 3.337E+013 hours (1.39E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.38e-008 4.99 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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