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- Double-bond stereo
4-Nitrobenzyl (2E)-3-(6-nitro-1,3-benzodioxol-5-yl)acrylate
[O-][N+](=O)c1ccc(cc1)COC(=O)\C=C\c2cc3OCOc3cc2[N+]([O-])=O
InChI=1S/C17H12N2O8/c20-17(25-9-11-1-4-13(5-2-11)18(21)22)6-3-12-7-15-16(27-10-26-15)8-14(12)19(23)24/h1-8H,9-10H2/b6-3+
FQNBXSSUCANZRZ-ZZXKWVIFSA-N
CSID:6948830, http://www.chemspider.com/Chemical-Structure.6948830.html (accessed 13:56, Jun 16, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.58 (Adapted Stein & Brown method) Melting Pt (deg C): 214.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-010 (Modified Grain method) Subcooled liquid VP: 2.1E-008 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): 1.132 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-015 atm-m3/mole Group Method: 9.52E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.698E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -12.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3982 Biowin2 (Non-Linear Model) : 0.7826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0612 (months ) Biowin4 (Primary Survey Model) : 3.4770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0107 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0889 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): 2.8E-006 Pa (2.1E-008 mm Hg) Log Koa (Koawin est ): 16.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 5.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2134 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.8734 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.445 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4395 Log Koc: 3.643 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.794E-002 L/mol-sec Kb Half-Life at pH 8: 211.438 days Kb Half-Life at pH 7: 5.789 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.197 (BCF = 157.3) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 9.52E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.187E+008 hours (4.944E+006 days) Half-Life from Model Lake : 1.295E+009 hours (5.394E+007 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00267 7.13 1000 Water 8.87 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.47 1.3e+004 0 Persistence Time: 2.85e+003 hr
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