- Double-bond stereo
1-[(2E)-2-Buten-1-yl]-3-(4-chlorophenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
C/C=C/CN1c2nc3c(n2CC(=N1)c4ccc(cc4)Cl)c(=O)n(c(=O)n3C)C
InChI=1S/C19H19ClN6O2/c1-4-5-10-26-18-21-16-15(17(27)24(3)19(28)23(16)2)25(18)11-14(22-26)12-6-8-13(20)9-7-12/h4-9H,10-11H2,1-3H3/b5-4+
BTQZZUPONQEJQV-SNAWJCMRSA-N
CSID:11162901, http://www.chemspider.com/Chemical-Structure.11162901.html (accessed 17:56, Mar 28, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.81 (Adapted Stein & Brown method) Melting Pt (deg C): 275.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-014 (Modified Grain method) Subcooled liquid VP: 9.01E-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): 0.5786 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.415E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -11.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4837 Biowin2 (Non-Linear Model) : 0.0559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months) Biowin4 (Primary Survey Model) : 3.3760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3527 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7454 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): 1.2E-009 Pa (9.01E-012 mm Hg) Log Koa (Koawin est ): 16.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E+003 Octanol/air (Koa) model: 3.74E+003 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 = 106.1317 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 113.7317 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.209 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.129 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 : 3320 Log Koc: 3.521 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 = 2.664 (BCF = 461.1) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 3.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.11E+010 hours (1.296E+009 days) Half-Life from Model Lake : 3.392E+011 hours (1.414E+010 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0232 1.13 1000 Water 13.1 900 1000 Soil 79.6 1.8e+003 1000 Sediment 7.3 8.1e+003 0 Persistence Time: 1.45e+003 hr
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