4-(Nitrooxy)butyl 2-(2-fluoro-4-biphenylyl)propanoate
CC(c1ccc(c(c1)F)c2ccccc2)C(=O)OCCCCO[N+](=O)[O-]
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
DLWSRGHNJVLJAH-UHFFFAOYSA-N
CSID:106632, http://www.chemspider.com/Chemical-Structure.106632.html (accessed 16:33, Oct 4, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.24 (Adapted Stein & Brown method) Melting Pt (deg C): 163.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 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): 0.05233 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.698E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1225 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0810 (months ) Biowin4 (Primary Survey Model) : 3.5051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2522 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4057 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 12.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 0.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2909 E-12 cm3/molecule-sec Half-Life = 0.947 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.368 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.709E+005 Log Koc: 5.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.633E-002 L/mol-sec Kb Half-Life at pH 8: 304.637 days Kb Half-Life at pH 7: 8.340 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.812 (BCF = 6489) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+005 hours (4375 days) Half-Life from Model Lake : 1.146E+006 hours (4.773E+004 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0408 22.7 1000 Water 2.9 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 4.65e+003 hr
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