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2-(4-Nitrophenoxy)butanoyl chloride
CCC(C(=O)Cl)Oc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C10H10ClNO4/c1-2-9(10(11)13)16-8-5-3-7(4-6-8)12(14)15/h3-6,9H,2H2,1H3
KIVLYYBGYVSYNY-UHFFFAOYSA-N
CSID:14755847, http://www.chemspider.com/Chemical-Structure.14755847.html (accessed 06:27, May 10, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.24 (Adapted Stein & Brown method) Melting Pt (deg C): 110.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000328 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): 551.7 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 399.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.760E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -5.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4584 Biowin2 (Non-Linear Model) : 0.3293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4330 (weeks-months) Biowin4 (Primary Survey Model) : 3.4650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0270 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1989 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): 0.0437 Pa (0.000328 mm Hg) Log Koa (Koawin est ): 6.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E-005 Octanol/air (Koa) model: 1.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00247 Mackay model : 0.00546 Octanol/air (Koa) model: 0.000107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4727 E-12 cm3/molecule-sec Half-Life = 1.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00396 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144 Log Koc: 2.158 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 = 0.452 (BCF = 2.829) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6437 hours (268.2 days) Half-Life from Model Lake : 7.036E+004 hours (2932 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.864 34.3 1000 Water 37.1 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0938 8.1e+003 0 Persistence Time: 865 hr
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