Try beta.chemspider
4-(4-Cyclohexyl-1-piperazinyl)-1-(2,4-dichlorobenzyl)-1H-pyrazolo[3,4-d]pyrimidine
c1cc(c(cc1Cl)Cl)Cn2c3c(cn2)c(ncn3)N4CCN(CC4)C5CCCCC5
InChI=1S/C22H26Cl2N6/c23-17-7-6-16(20(24)12-17)14-30-22-19(13-27-30)21(25-15-26-22)29-10-8-28(9-11-29)18-4-2-1-3-5-18/h6-7,12-13,15,18H,1-5,8-11,14H2
CBWDHMZAMVQBGS-UHFFFAOYSA-N
CSID:935941, http://www.chemspider.com/Chemical-Structure.935941.html (accessed 20:16, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.41 (Adapted Stein & Brown method) Melting Pt (deg C): 238.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.1928 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.708E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -13.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2399 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2921 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2985 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5949 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6433 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 18.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 2.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 345.2066 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.309 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.527E+005 Log Koc: 5.184 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 = 3.741 (BCF = 5505) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.972E+011 hours (3.322E+010 days) Half-Life from Model Lake : 8.697E+012 hours (3.624E+011 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 2.18e-006 0.744 1000 Water 1.51 4.32e+003 1000 Soil 64.8 8.64e+003 1000 Sediment 33.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
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