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- Double-bond stereo
1-Methyl-9-(2-phenylethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)C/C=C/c3ccccc3)n4c(n2)N(CCC4)CCc5ccccc5
InChI=1S/C26H27N5O2/c1-28-23-22(24(32)31(26(28)33)17-8-14-20-10-4-2-5-11-20)30-18-9-16-29(25(30)27-23)19-15-21-12-6-3-7-13-21/h2-8,10-14H,9,15-19H2,1H3/b14-8+
KDZJKRFIOJDHDY-RIYZIHGNSA-N
CSID:4852296, http://www.chemspider.com/Chemical-Structure.4852296.html (accessed 20:27, Apr 23, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.31 (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): 0.01408 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.789E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -13.066 (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) : 0.6429 Biowin2 (Non-Linear Model) : 0.2127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9378 (months ) Biowin4 (Primary Survey Model) : 2.8640 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4890 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4132 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 ): 19.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+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 = 129.5440 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.1440 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.991 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.936 Hrs (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 = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (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 : 6.91E+004 Log Koc: 4.839 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 = 3.879 (BCF = 7561) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.858E+011 hours (2.441E+010 days) Half-Life from Model Lake : 6.391E+012 hours (2.663E+011 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0115 1.33 1000 Water 2.99 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 4.05e+003 hr
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