Try beta.chemspider
2-Methoxy-1-methyl-4-nitrobenzene
Cc1ccc(cc1OC)[N+](=O)[O-]
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
WVQGZNRUEVFXKR-UHFFFAOYSA-N
CSID:75027, http://www.chemspider.com/Chemical-Structure.75027.html (accessed 21:08, Jun 5, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.10 (Adapted Stein & Brown method) Melting Pt (deg C): 60.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00665 (Modified Grain method) Subcooled liquid VP: 0.0143 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): 213.5 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-006 atm-m3/mole Group Method: 3.88E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.851E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5495 Biowin2 (Non-Linear Model) : 0.7215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5272 (weeks-months) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2890 Biowin6 (MITI Non-Linear Model): 0.0633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0624 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): 1.91 Pa (0.0143 mm Hg) Log Koa (Koawin est ): 6.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-006 Octanol/air (Koa) model: 1.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.68E-005 Mackay model : 0.000126 Octanol/air (Koa) model: 9.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2689 E-12 cm3/molecule-sec Half-Life = 3.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.6 Log Koc: 2.351 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 = 1.178 (BCF = 15.06) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 3.88E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 20.83 hours Half-Life from Model Lake : 335.6 hours (13.99 days) Removal In Wastewater Treatment: Total removal: 4.93 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 percent Total to Air: 2.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.73 78.5 1000 Water 22.4 900 1000 Soil 74.7 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 835 hr
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