5-Isopropyl-2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c2nc(cc(n2n1)NCCN3CCOCC3)C(C)C)c4ccccc4
InChI=1S/C22H29N5O/c1-16(2)19-15-20(23-9-10-26-11-13-28-14-12-26)27-22(24-19)21(17(3)25-27)18-7-5-4-6-8-18/h4-8,15-16,23H,9-14H2,1-3H3
NWESJEREGXEVHB-UHFFFAOYSA-N
CSID:1532373, http://www.chemspider.com/Chemical-Structure.1532373.html (accessed 00:29, Apr 20, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.72 (Adapted Stein & Brown method) Melting Pt (deg C): 220.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-011 (Modified Grain method) Subcooled liquid VP: 9.75E-009 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): 47.94 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4463.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.187E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -15.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0179 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8344 (months ) Biowin4 (Primary Survey Model) : 2.7619 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3984 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1686 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): 1.3E-006 Pa (9.75E-009 mm Hg) Log Koa (Koawin est ): 19.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31 Octanol/air (Koa) model: 3.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 367.9850 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.928 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.514E+004 Log Koc: 4.180 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 = 1.951 (BCF = 89.24) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 5.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+014 hours (8.967E+012 days) Half-Life from Model Lake : 2.348E+015 hours (9.782E+013 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.42e-009 0.698 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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