Try beta.chemspider
6-(4-benzylpiperazin-1-yl)-1-methyl-N-(p-tolyl)pyrazolo[4,5-e]pyrimidin-4-amine
Cc1ccc(cc1)Nc2c3cnn(c3nc(n2)N4CCN(CC4)Cc5ccccc5)C
InChI=1S/C24H27N7/c1-18-8-10-20(11-9-18)26-22-21-16-25-29(2)23(21)28-24(27-22)31-14-12-30(13-15-31)17-19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3,(H,26,27,28)
QPYPEPPNCMRCEK-UHFFFAOYSA-N
CSID:12263424, http://www.chemspider.com/Chemical-Structure.12263424.html (accessed 13:21, May 10, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.28 (Adapted Stein & Brown method) Melting Pt (deg C): 245.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-012 (Modified Grain method) Subcooled liquid VP: 4.12E-010 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): 1.645 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.458E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -13.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0892 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5879 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5031 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6982 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2663 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-008 Pa (4.12E-010 mm Hg) Log Koa (Koawin est ): 18.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.6 Octanol/air (Koa) model: 4.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 502.1946 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.335 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.251E+005 Log Koc: 5.352 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 = 3.081 (BCF = 1206) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+012 hours (4.204E+010 days) Half-Life from Model Lake : 1.101E+013 hours (4.586E+011 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 6.19e-006 0.511 1000 Water 3.05 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 9.25e+003 hr
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