Try beta.chemspider
- Double-bond stereo
8-(2,5-Dimethoxyphenyl)-1-methyl-3-[(2E)-3-phenyl-2-propen-1-yl]-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
Cn1c2c(c(=O)n(c1=O)C/C=C/c3ccccc3)n4c(n2)N(CC4)c5cc(ccc5OC)OC
InChI=1S/C25H25N5O4/c1-27-22-21(23(31)30(25(27)32)13-7-10-17-8-5-4-6-9-17)29-15-14-28(24(29)26-22)19-16-18(33-2)11-12-20(19)34-3/h4-12,16H,13-15H2,1-3H3/b10-7+
WWPPCZLCNVWSRM-JXMROGBWSA-N
CSID:4997592, http://www.chemspider.com/Chemical-Structure.4997592.html (accessed 19:29, Apr 26, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.74 (Adapted Stein & Brown method) Melting Pt (deg C): 307.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-017 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 0.05883 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.250E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -15.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7154 Biowin2 (Non-Linear Model) : 0.6356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8347 (months ) Biowin4 (Primary Survey Model) : 3.0559 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1810 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0278 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): 1.77E-011 Pa (1.33E-013 mm Hg) Log Koa (Koawin est ): 20.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+005 Octanol/air (Koa) model: 5.69E+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 = 271.0192 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 278.6192 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.415 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.640 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 : 7740 Log Koc: 3.889 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 = 3.216 (BCF = 1645) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 1.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.654E+013 hours (4.023E+012 days) Half-Life from Model Lake : 1.053E+015 hours (4.388E+013 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.000745 0.767 1000 Water 5.91 1.44e+003 1000 Soil 72.1 2.88e+003 1000 Sediment 21.9 1.3e+004 0 Persistence Time: 3.52e+003 hr
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