Try beta.chemspider
3-[1,3-Dimethyl-2,6-dioxo-8-(4-phenyl-1-piperazinyl)-1,2,3,6-tetrahydro-7H-purin-7-yl]propanenitrile
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CCN(CC3)c4ccccc4)CCC#N
InChI=1S/C20H23N7O2/c1-23-17-16(18(28)24(2)20(23)29)27(10-6-9-21)19(22-17)26-13-11-25(12-14-26)15-7-4-3-5-8-15/h3-5,7-8H,6,10-14H2,1-2H3
XITPJOTZEGDUCB-UHFFFAOYSA-N
CSID:2404956, http://www.chemspider.com/Chemical-Structure.2404956.html (accessed 10:14, May 18, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.83 (Adapted Stein & Brown method) Melting Pt (deg C): 290.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-015 (Modified Grain method) Subcooled liquid VP: 1.28E-012 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): 28.06 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.657E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -17.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5848 Biowin2 (Non-Linear Model) : 0.3587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7597 (months ) Biowin4 (Primary Survey Model) : 2.6438 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3367 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1598 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): 1.71E-010 Pa (1.28E-012 mm Hg) Log Koa (Koawin est ): 19.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+004 Octanol/air (Koa) model: 3.72E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.7365 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs 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 : 560.4 Log Koc: 2.749 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 = 0.935 (BCF = 8.612) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.452E+015 hours (2.272E+014 days) Half-Life from Model Lake : 5.948E+016 hours (2.478E+015 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 2.13e-006 1.13 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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