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- Double-bond stereo
Ethyl 7-[(E)-2-(dimethylamino)vinyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N2C(=CC=N2)N=C1)/C=C/N(C)C
InChI=1S/C13H16N4O2/c1-4-19-13(18)10-9-14-12-5-7-15-17(12)11(10)6-8-16(2)3/h5-9H,4H2,1-3H3/b8-6+
YNSCSRJISOVTFF-SOFGYWHQSA-N
CSID:9952063, http://www.chemspider.com/Chemical-Structure.9952063.html (accessed 10:20, Apr 23, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.17 (Adapted Stein & Brown method) Melting Pt (deg C): 145.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-006 (Modified Grain method) Subcooled liquid VP: 3.5E-005 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): 2.475e+004 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3972e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.934E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -11.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5925 Biowin2 (Non-Linear Model) : 0.7630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5094 (weeks-months) Biowin4 (Primary Survey Model) : 3.4132 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2843 Biowin6 (MITI Non-Linear Model): 0.0775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7130 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): 0.00467 Pa (3.5E-005 mm Hg) Log Koa (Koawin est ): 12.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000643 Octanol/air (Koa) model: 1.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0227 Mackay model : 0.0489 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1796 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.7396 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.134 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.56 Log Koc: 1.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.139 (BCF = 1.378) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.26E+010 hours (9.416E+008 days) Half-Life from Model Lake : 2.465E+011 hours (1.027E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.47e-007 2.09 1000 Water 39.6 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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