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8-(Butylamino)-3-methyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CCCCNc1nc2c(n1Cc3cccc(c3)C)c(=O)[nH]c(=O)n2C
InChI=1S/C18H23N5O2/c1-4-5-9-19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)11-13-8-6-7-12(2)10-13/h6-8,10H,4-5,9,11H2,1-3H3,(H,19,20)(H,21,24,25)
VRNIZJNFEOHDGA-UHFFFAOYSA-N
CSID:2945165, http://www.chemspider.com/Chemical-Structure.2945165.html (accessed 08:39, Apr 24, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.33 (Adapted Stein & Brown method) Melting Pt (deg C): 281.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-015 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 3.502 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.889E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -12.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5144 Biowin2 (Non-Linear Model) : 0.2099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5332 (weeks-months) Biowin4 (Primary Survey Model) : 3.4473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2936 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6015 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): 5.61E-010 Pa (4.21E-012 mm Hg) Log Koa (Koawin est ): 16.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+003 Octanol/air (Koa) model: 1.65E+004 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 = 64.6893 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.984 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 : 785.7 Log Koc: 2.895 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 = 2.275 (BCF = 188.3) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.098E+011 hours (1.707E+010 days) Half-Life from Model Lake : 4.47E+012 hours (1.863E+011 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0077 3.97 1000 Water 11.4 900 1000 Soil 86.6 1.8e+003 1000 Sediment 1.94 8.1e+003 0 Persistence Time: 1.81e+003 hr
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