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4-[1,3-Dimethyl-7-(1-naphthylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-ethylpiperazin-1-ium
CC[NH+]1CCN(CC1)c2nc3c(n2Cc4cccc5c4cccc5)c(=O)n(c(=O)n3C)C
InChI=1S/C24H28N6O2/c1-4-28-12-14-29(15-13-28)23-25-21-20(22(31)27(3)24(32)26(21)2)30(23)16-18-10-7-9-17-8-5-6-11-19(17)18/h5-11H,4,12-16H2,1-3H3/p+1
DMRQMBCUMCFAAS-UHFFFAOYSA-O
CSID:2637909, http://www.chemspider.com/Chemical-Structure.2637909.html (accessed 05:34, Jun 1, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.17 (Adapted Stein & Brown method) Melting Pt (deg C): 301.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-016 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 0.9828 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -16.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1311 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7337 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6477 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6129 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6818 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): 3.84E-011 Pa (2.88E-013 mm Hg) Log Koa (Koawin est ): 20.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E+004 Octanol/air (Koa) model: 2.45E+007 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 = 210.3115 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 1.337E+004 Log Koc: 4.126 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 = 2.267 (BCF = 184.9) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.038E+014 hours (2.933E+013 days) Half-Life from Model Lake : 7.678E+015 hours (3.199E+014 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 2.09e-005 1.22 1000 Water 4.22 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.97e+003 hr
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