Try beta.chemspider
N-[2-(1-Benzyl-4-piperidinyl)ethyl]-N~3~-7H-purin-6-yl-beta-alaninamide
c1ccc(cc1)CN2CCC(CC2)CCNC(=O)CCNc3c4c(nc[nH]4)ncn3
InChI=1S/C22H29N7O/c30-19(7-11-24-21-20-22(26-15-25-20)28-16-27-21)23-10-6-17-8-12-29(13-9-17)14-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2,(H,23,30)(H2,24,25,26,27,28)
XQIYZQPTVWKIHW-UHFFFAOYSA-N
CSID:21360228, http://www.chemspider.com/Chemical-Structure.21360228.html (accessed 05:20, Apr 26, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.98 (Adapted Stein & Brown method) Melting Pt (deg C): 302.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-016 (Modified Grain method) Subcooled liquid VP: 2.57E-013 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): 57.45 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -21.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4528 Biowin2 (Non-Linear Model) : 0.0818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8766 (months ) Biowin4 (Primary Survey Model) : 3.0737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3253 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8783 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): 3.43E-011 Pa (2.57E-013 mm Hg) Log Koa (Koawin est ): 23.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+004 Octanol/air (Koa) model: 1.13E+011 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 = 353.6965 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.773 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 : 1.312E+005 Log Koc: 5.118 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 = 0.815 (BCF = 6.529) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.96E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+020 hours (9.929E+018 days) Half-Life from Model Lake : 2.6E+021 hours (1.083E+020 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 2.89e-010 0.726 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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