Try beta.chemspider
8-[(3,5-Dimethyl-1-piperidinyl)methyl]-1,3-dimethyl-7-[2-(4-morpholinyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione
CC1CC(CN(C1)Cc2nc3c(n2CCN4CCOCC4)c(=O)n(c(=O)n3C)C)C
InChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3
ZNRWELKYFJBPSJ-UHFFFAOYSA-N
CSID:580003, http://www.chemspider.com/Chemical-Structure.580003.html (accessed 19:14, May 21, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.88 (Adapted Stein & Brown method) Melting Pt (deg C): 275.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-014 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 292 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12045 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 : 1.61E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.150E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -17.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7560 (months ) Biowin4 (Primary Survey Model) : 2.6581 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4935 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6057 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): 1.27E-009 Pa (9.53E-012 mm Hg) Log Koa (Koawin est ): 18.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+003 Octanol/air (Koa) model: 4.29E+005 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 = 294.4390 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.155 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 : 134.7 Log Koc: 2.129 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 = 0.116 (BCF = 1.307) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.61E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.44E+015 hours (3.1E+014 days) Half-Life from Model Lake : 8.116E+016 hours (3.382E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.05e-007 0.872 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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