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N'-(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1,2-ethanediamine
Cc1c(nc2c(cnn2c1NCCN(C)C)c3ccccc3)C
InChI=1S/C18H23N5/c1-13-14(2)21-18-16(15-8-6-5-7-9-15)12-20-23(18)17(13)19-10-11-22(3)4/h5-9,12,19H,10-11H2,1-4H3
LLSNIVGRUPMMGY-UHFFFAOYSA-N
CSID:4091508, http://www.chemspider.com/Chemical-Structure.4091508.html (accessed 12:41, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.75 (Adapted Stein & Brown method) Melting Pt (deg C): 190.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-009 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 353.2 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6561.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.910E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -13.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3987 Biowin2 (Non-Linear Model) : 0.0716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9980 (months ) Biowin4 (Primary Survey Model) : 2.8728 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2190 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7217 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): 5.6E-005 Pa (4.2E-007 mm Hg) Log Koa (Koawin est ): 16.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0536 Octanol/air (Koa) model: 1.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.811 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.5570 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.234 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+004 Log Koc: 4.086 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 = 1.549 (BCF = 35.38) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 4.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.346E+012 hours (9.775E+010 days) Half-Life from Model Lake : 2.559E+013 hours (1.066E+012 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 8.35e-009 0.875 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.64e+003 hr
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