Try beta.chemspider
2,7-Dinitrochromeno[5,4,3-cde]chromene-5,10-dione
c1c(cc2c3c1c(=O)oc4c3c(cc(c4)[N+](=O)[O-])c(=O)o2)[N+](=O)[O-]
InChI=1S/C14H4N2O8/c17-13-7-1-5(15(19)20)3-9-11(7)12-8(14(18)24-9)2-6(16(21)22)4-10(12)23-13/h1-4H
NYQDSFBSIGNGNA-UHFFFAOYSA-N
CSID:111242, http://www.chemspider.com/Chemical-Structure.111242.html (accessed 05:54, Jun 1, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.16 (Adapted Stein & Brown method) Melting Pt (deg C): 234.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.83E-009 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): 3840 log Kow used: -0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.147E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -10.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6346 Biowin2 (Non-Linear Model) : 0.9820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5847 (weeks-months) Biowin4 (Primary Survey Model) : 3.7238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2645 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6278 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): 2.44E-007 Pa (1.83E-009 mm Hg) Log Koa (Koawin est ): 10.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.3 Octanol/air (Koa) model: 0.0112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.472 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.8261 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.513 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.737500 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.825 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 369 Log Koc: 2.567 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 = 0.500 (BCF = 3.162) log Kow used: -0.06 (estimated) Volatilization from Water: Henry LC: 4.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.271E+009 hours (9.464E+007 days) Half-Life from Model Lake : 2.478E+010 hours (1.032E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00468 1.46 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 955 hr
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