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3-(2,5-Dimethylbenzyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cc1ccc(cc1)N2CC(Cn3c2nc4c3c(=O)n(c(=O)n4C)Cc5cc(ccc5C)C)C
InChI=1S/C26H29N5O2/c1-16-7-10-21(11-8-16)29-13-18(3)14-30-22-23(27-25(29)30)28(5)26(33)31(24(22)32)15-20-12-17(2)6-9-19(20)4/h6-12,18H,13-15H2,1-5H3
WYLZIUWJWWCGDV-UHFFFAOYSA-N
CSID:3057622, http://www.chemspider.com/Chemical-Structure.3057622.html (accessed 15:03, Jun 14, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.36 (Adapted Stein & Brown method) Melting Pt (deg C): 299.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-016 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 0.003059 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.849E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4951 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7396 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7142 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5133 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3892 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): 5.48E-011 Pa (4.11E-013 mm Hg) Log Koa (Koawin est ): 19.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E+004 Octanol/air (Koa) model: 2.55E+006 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 = 220.7301 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 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 : 5.699E+004 Log Koc: 4.756 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 = 4.465 (BCF = 2.916e+004) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+011 hours (4.246E+009 days) Half-Life from Model Lake : 1.112E+012 hours (4.632E+010 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 0.00464 1.16 1000 Water 0.91 4.32e+003 1000 Soil 42.9 8.64e+003 1000 Sediment 56.2 3.89e+004 0 Persistence Time: 1.06e+004 hr
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