3-Benzyl-9-(2,4-dimethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)Cc3ccccc3)n4c(n2)N(CCC4)c5ccc(cc5OC)OC
InChI=1S/C24H25N5O4/c1-26-21-20(22(30)29(24(26)31)15-16-8-5-4-6-9-16)28-13-7-12-27(23(28)25-21)18-11-10-17(32-2)14-19(18)33-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3
YJPVGMGQFGRONY-UHFFFAOYSA-N
CSID:2414073, http://www.chemspider.com/Chemical-Structure.2414073.html (accessed 20:52, Apr 19, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.63 (Adapted Stein & Brown method) Melting Pt (deg C): 301.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-016 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 0.1206 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -15.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7212 Biowin2 (Non-Linear Model) : 0.6742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8612 (months ) Biowin4 (Primary Survey Model) : 3.0732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2431 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0341 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): 4.21E-011 Pa (3.16E-013 mm Hg) Log Koa (Koawin est ): 19.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+004 Octanol/air (Koa) model: 1.64E+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 = 220.2921 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 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 : 4197 Log Koc: 3.623 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 = 3.004 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 2.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.248E+013 hours (2.187E+012 days) Half-Life from Model Lake : 5.725E+014 hours (2.385E+013 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000611 1.17 1000 Water 6.91 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 13.9 1.3e+004 0 Persistence Time: 3.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight