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9-Cyclohexyl-1-methyl-3-(3-phenylpropyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)CCCc3ccccc3)n4c(n2)N(CCC4)C5CCCCC5
InChI=1S/C24H31N5O2/c1-26-21-20(22(30)29(24(26)31)15-8-12-18-10-4-2-5-11-18)28-17-9-16-27(23(28)25-21)19-13-6-3-7-14-19/h2,4-5,10-11,19H,3,6-9,12-17H2,1H3
TYIRFWXUFSDCSK-UHFFFAOYSA-N
CSID:2768486, http://www.chemspider.com/Chemical-Structure.2768486.html (accessed 23:08, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.16 (Adapted Stein & Brown method) Melting Pt (deg C): 285.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-015 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 0.01071 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.652E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -11.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5244 Biowin2 (Non-Linear Model) : 0.0560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9600 (months ) Biowin4 (Primary Survey Model) : 2.8879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3719 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5678 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): 3.28E-010 Pa (2.46E-012 mm Hg) Log Koa (Koawin est ): 17.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15E+003 Octanol/air (Koa) model: 1.18E+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 = 97.2816 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 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 : 4158 Log Koc: 3.619 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 = 4.099 (BCF = 1.255e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 8.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+010 hours (5.817E+008 days) Half-Life from Model Lake : 1.523E+011 hours (6.346E+009 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0225 2.64 1000 Water 2.29 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 60.2 1.3e+004 0 Persistence Time: 4.35e+003 hr
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