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2-Nitro-1-phenyl-1,3-propanediyl diacetate
CC(=O)OCC(C(c1ccccc1)OC(=O)C)[N+](=O)[O-]
InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3
AYBALPYBYZFKDS-UHFFFAOYSA-N
CSID:96000, http://www.chemspider.com/Chemical-Structure.96000.html (accessed 23:05, May 9, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.00 (Adapted Stein & Brown method) Melting Pt (deg C): 72.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-005 (Modified Grain method) MP (exp database): 70 deg C Subcooled liquid VP: 0.000173 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): 283.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 30 mg/L (20 deg C) Exper. Ref: WORTHING,CR & WALKER,SR (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 543.87 mg/L Wat Sol (Exper. database match) = 30.00 Exper. Ref: WORTHING,CR & WALKER,SR (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.550E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -8.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0901 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8800 (weeks ) Biowin4 (Primary Survey Model) : 3.9047 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5937 Biowin6 (MITI Non-Linear Model): 0.6294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6549 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0231 Pa (0.000173 mm Hg) Log Koa (Koawin est ): 10.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00013 Octanol/air (Koa) model: 0.00687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00468 Mackay model : 0.0103 Octanol/air (Koa) model: 0.355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4840 E-12 cm3/molecule-sec Half-Life = 1.950 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 239.5 Log Koc: 2.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.275E-001 L/mol-sec Kb Half-Life at pH 8: 62.916 days Kb Half-Life at pH 7: 1.723 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.522 (BCF = 3.328) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 3.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.888E+007 hours (1.203E+006 days) Half-Life from Model Lake : 3.151E+008 hours (1.313E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000704 46.8 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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