Try beta.chemspider
2-[8,9-Dimethyl-2-(4-methylphenyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-N,N-diethylethanamine
CCN(CC)CCn1c(c(c2c1ncn3c2nc(n3)c4ccc(cc4)C)C)C
InChI=1S/C22H28N6/c1-6-26(7-2)12-13-27-17(5)16(4)19-21(27)23-14-28-22(19)24-20(25-28)18-10-8-15(3)9-11-18/h8-11,14H,6-7,12-13H2,1-5H3
PMCDASYQAUIUMP-UHFFFAOYSA-N
CSID:20324253, http://www.chemspider.com/Chemical-Structure.20324253.html (accessed 22:22, Jun 15, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.89 (Adapted Stein & Brown method) Melting Pt (deg C): 227.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.3919 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.350E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -13.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5270 Biowin2 (Non-Linear Model) : 0.0558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8878 (months ) Biowin4 (Primary Survey Model) : 2.8109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1288 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8864 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 17.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 1.53E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.8390 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.013E+006 Log Koc: 6.479 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 = 2.849 (BCF = 705.6) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.1E+011 hours (2.958E+010 days) Half-Life from Model Lake : 7.746E+012 hours (3.227E+011 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 2.32e-006 2.02 1000 Water 7.42 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 9.44 1.3e+004 0 Persistence Time: 3.16e+003 hr
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