2-sec-Butyl-4,6-dinitrophenyl 2,4-dinitrophenyl carbonate
CCC(C)c1cc(cc(c1OC(=O)Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3
HEJVROKEIMJTIN-UHFFFAOYSA-N
CSID:39830, http://www.chemspider.com/Chemical-Structure.39830.html (accessed 17:25, Apr 19, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.57 (Adapted Stein & Brown method) Melting Pt (deg C): 246.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-010 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): 0.1005 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0093246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.848E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -11.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6323 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4508 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6960 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.2963 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7118 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 16.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 2.97E+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 = 3.9269 E-12 cm3/molecule-sec Half-Life = 2.724 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.685 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 : 1.293E+006 Log Koc: 6.112 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 = 2.707 (BCF = 509.5) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 5.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.34E+010 hours (9.749E+008 days) Half-Life from Model Lake : 2.553E+011 hours (1.064E+010 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.00101 65.4 1000 Water 3.66 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.59 3.89e+004 0 Persistence Time: 8.47e+003 hr
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