Try beta.chemspider
2,4-Dichloro-1-(3-methoxy-4-nitrophenoxy)benzene
COc1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)Cl
InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3
DXXVCXKMSWHGTF-UHFFFAOYSA-N
CSID:33334, http://www.chemspider.com/Chemical-Structure.33334.html (accessed 15:03, Apr 26, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.43 (Adapted Stein & Brown method) Melting Pt (deg C): 158.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) MP (exp database): 113.5 deg C BP (exp database): 260 @ 25 mm Hg deg C VP (exp database): 1.40E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000105 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7261 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.3 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33041 mg/L Wat Sol (Exper. database match) = 0.30 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-008 atm-m3/mole Group Method: 1.38E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.546E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -6.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1919 Biowin2 (Non-Linear Model) : 0.0295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8060 (months ) Biowin4 (Primary Survey Model) : 3.1097 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0425 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4786 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 10.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.00998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.444 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4753 E-12 cm3/molecule-sec Half-Life = 1.953 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.442 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5764 Log Koc: 3.761 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 = 2.686 (BCF = 485.2) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.38E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 753.8 hours (31.41 days) Half-Life from Model Lake : 8371 hours (348.8 days) Removal In Wastewater Treatment: Total removal: 50.71 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.19 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.623 46.9 1000 Water 11.6 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 9.04 1.3e+004 0 Persistence Time: 1.92e+003 hr
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