Try beta.chemspider
- Double-bond stereo
3-[(2E)-2-Buten-1-yl]-8-(2-chlorophenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
C/C=C/Cn1c(=O)c2c(nc3n2cc(n3c4ccccc4Cl)C)n(c1=O)C
InChI=1S/C19H18ClN5O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h4-9,11H,10H2,1-3H3/b5-4+
WPVFZJXNRBDJNM-SNAWJCMRSA-N
CSID:21098294, http://www.chemspider.com/Chemical-Structure.21098294.html (accessed 01:39, Apr 27, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.67 (Adapted Stein & Brown method) Melting Pt (deg C): 275.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 0.6682 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -14.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5460 Biowin2 (Non-Linear Model) : 0.1169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3701 (weeks-months) Biowin4 (Primary Survey Model) : 3.3306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2754 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0130 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): 1.29E-009 Pa (9.66E-012 mm Hg) Log Koa (Koawin est ): 19.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+003 Octanol/air (Koa) model: 4.69E+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 = 65.0719 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.6719 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.766 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 : 1619 Log Koc: 3.209 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 = 2.697 (BCF = 497.2) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 3.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+013 hours (1.451E+012 days) Half-Life from Model Lake : 3.798E+014 hours (1.583E+013 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 4.09e-005 1.38 1000 Water 10.2 900 1000 Soil 83.5 1.8e+003 1000 Sediment 6.25 8.1e+003 0 Persistence Time: 1.96e+003 hr
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