- Double-bond stereo
9-(2,3-Dimethylphenyl)-1-methyl-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cc1cccc(c1C)N2CCCn3c2nc4c3c(=O)n(c(=O)n4C)C/C=C/c5ccccc5
InChI=1S/C26H27N5O2/c1-18-10-7-14-21(19(18)2)29-16-9-17-30-22-23(27-25(29)30)28(3)26(33)31(24(22)32)15-8-13-20-11-5-4-6-12-20/h4-8,10-14H,9,15-17H2,1-3H3/b13-8+
WJXZDUCNKIRLFN-MDWZMJQESA-N
CSID:11074394, http://www.chemspider.com/Chemical-Structure.11074394.html (accessed 01:58, Apr 20, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.30 (Adapted Stein & Brown method) Melting Pt (deg C): 302.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-016 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 0.004646 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0063006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.664E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -12.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5695 Biowin2 (Non-Linear Model) : 0.0737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8409 (months ) Biowin4 (Primary Survey Model) : 2.7905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4162 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0882 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): 3.57E-011 Pa (2.68E-013 mm Hg) Log Koa (Koawin est ): 19.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+004 Octanol/air (Koa) model: 3.24E+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 = 275.3049 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 282.9049 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.973 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.222 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 7.545E+004 Log Koc: 4.878 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 = 4.313 (BCF = 2.054e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 5.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.054E+011 hours (8.558E+009 days) Half-Life from Model Lake : 2.241E+012 hours (9.336E+010 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.00744 0.757 1000 Water 1.91 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.6 1.3e+004 0 Persistence Time: 4.44e+003 hr
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