1,6-Dinitrobenzo[pqr]tetraphene
c1ccc2c(c1)c3ccc4c(ccc5c4c3c(c2[N+](=O)[O-])cc5)[N+](=O)[O-]
InChI=1S/C20H10N2O4/c23-21(24)17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22(25)26/h1-10H
ZBUIFCQCAOFRJN-UHFFFAOYSA-N
CSID:77904, http://www.chemspider.com/Chemical-Structure.77904.html (accessed 03:27, Oct 5, 2023)
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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.31 (Adapted Stein & Brown method) Melting Pt (deg C): 312.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-020 (Modified Grain method) Subcooled liquid VP: 3.48E-017 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): 0.2022 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.625E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -18.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3782 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4715 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5418 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4239 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7700 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): 4.64E-015 Pa (3.48E-017 mm Hg) Log Koa (Koawin est ): 22.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+008 Octanol/air (Koa) model: 5.97E+009 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 = 1.1171 E-12 cm3/molecule-sec Half-Life = 9.575 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 114.898 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 : 4.767E+006 Log Koc: 6.678 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 = 2.029 (BCF = 106.9) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.108E+017 hours (1.295E+016 days) Half-Life from Model Lake : 3.391E+018 hours (1.413E+017 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.00039 230 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight