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8-(Cyclohexylamino)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NC3CCCCC3)CC(COc4ccc(cc4)[N+](=O)[O-])O
InChI=1S/C21H26N6O6/c1-25-18-17(19(29)24-21(25)30)26(20(23-18)22-13-5-3-2-4-6-13)11-15(28)12-33-16-9-7-14(8-10-16)27(31)32/h7-10,13,15,28H,2-6,11-12H2,1H3,(H,22,23)(H,24,29,30)
GWGVWQMBZQKYAY-UHFFFAOYSA-N
CSID:3226594, http://www.chemspider.com/Chemical-Structure.3226594.html (accessed 04:42, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.75 (Adapted Stein & Brown method) Melting Pt (deg C): 347.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-023 (Modified Grain method) Subcooled liquid VP: 1.28E-019 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): 1.764 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.268E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -20.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2811 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9833 (months ) Biowin4 (Primary Survey Model) : 3.1761 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4482 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4808 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-017 Pa (1.28E-019 mm Hg) Log Koa (Koawin est ): 23.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+011 Octanol/air (Koa) model: 1.93E+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 = 93.1754 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.378 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 : 27.26 Log Koc: 1.436 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 = 0.889 (BCF = 7.743) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.53E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.955E+019 hours (2.065E+018 days) Half-Life from Model Lake : 5.406E+020 hours (2.252E+019 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00273 2.76 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.58e+003 hr
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