Try beta.chemspider
- Double-bond stereo
3-[(2E)-2-Buten-1-yl]-9-(3-chloro-4-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
C/C=C/Cn1c(=O)c2c(nc3n2CCCN3c4ccc(c(c4)Cl)OC)n(c1=O)C
InChI=1S/C20H22ClN5O3/c1-4-5-9-26-18(27)16-17(23(2)20(26)28)22-19-24(10-6-11-25(16)19)13-7-8-15(29-3)14(21)12-13/h4-5,7-8,12H,6,9-11H2,1-3H3/b5-4+
BOWHSPJJTMLHKX-SNAWJCMRSA-N
CSID:4985882, http://www.chemspider.com/Chemical-Structure.4985882.html (accessed 05:26, Jun 1, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.90 (Adapted Stein & Brown method) Melting Pt (deg C): 277.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 7.03E-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): 0.1521 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.137E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -12.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4022 Biowin2 (Non-Linear Model) : 0.0455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0589 (months ) Biowin4 (Primary Survey Model) : 3.1406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2617 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7869 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): 9.37E-010 Pa (7.03E-012 mm Hg) Log Koa (Koawin est ): 17.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+003 Octanol/air (Koa) model: 6.62E+004 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 = 201.1770 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 208.7769 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1489 Log Koc: 3.173 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 = 3.091 (BCF = 1234) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 7.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.581E+011 hours (6.589E+009 days) Half-Life from Model Lake : 1.725E+012 hours (7.188E+010 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00523 0.796 1000 Water 7.35 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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