Try beta.chemspider
(4-Methoxyphenyl)[1-(4-methoxyphenyl)-6,8-dinitro-1H-[1,2,4]triazolo[3,4-a]isoindol-5-yl]methanone
COc1ccc(cc1)C(=O)c2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])c4n2cnn4c5ccc(cc5)OC
InChI=1S/C24H17N5O7/c1-35-17-7-3-14(4-8-17)23(30)22-21-19(11-16(28(31)32)12-20(21)29(33)34)24-26(22)13-25-27(24)15-5-9-18(36-2)10-6-15/h3-13H,1-2H3
OKYMJMCFJBAZRE-UHFFFAOYSA-N
CSID:10001683, http://www.chemspider.com/Chemical-Structure.10001683.html (accessed 23:49, Apr 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.37 (Adapted Stein & Brown method) Melting Pt (deg C): 294.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-016 (Modified Grain method) Subcooled liquid VP: 7.14E-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): 0.003686 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -20.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1765 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6463 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5107 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8368 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): 9.52E-011 Pa (7.14E-013 mm Hg) Log Koa (Koawin est ): 25.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E+004 Octanol/air (Koa) model: 2.52E+012 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 = 36.6753 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.500 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.102E+006 Log Koc: 6.042 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 = 1.954 (BCF = 89.97) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 8.25E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.565E+019 hours (6.522E+017 days) Half-Life from Model Lake : 1.707E+020 hours (7.114E+018 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 3.56e-010 7 1000 Water 3.53 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 5.92 3.89e+004 0 Persistence Time: 8.63e+003 hr
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