Try beta.chemspider
2-[Bis(5-methyl-2-furyl)methyl]-4-bromo-6-nitrophenol
Cc1ccc(o1)C(c2ccc(o2)C)c3cc(cc(c3O)[N+](=O)[O-])Br
InChI=1S/C17H14BrNO5/c1-9-3-5-14(23-9)16(15-6-4-10(2)24-15)12-7-11(18)8-13(17(12)20)19(21)22/h3-8,16,20H,1-2H3
VRBVDQFFZKACNF-UHFFFAOYSA-N
CSID:2032616, http://www.chemspider.com/Chemical-Structure.2032616.html (accessed 21:02, Apr 28, 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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.53 (Adapted Stein & Brown method) Melting Pt (deg C): 195.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-010 (Modified Grain method) Subcooled liquid VP: 3.52E-008 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): 0.009221 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.162E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -6.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4253 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8587 (months ) Biowin4 (Primary Survey Model) : 2.8541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2888 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6947 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): 4.69E-006 Pa (3.52E-008 mm Hg) Log Koa (Koawin est ): 12.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.639 Octanol/air (Koa) model: 0.818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3520 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+006 Log Koc: 6.034 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 = 4.322 (BCF = 2.097e+004) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 2.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.772E+004 hours (1988 days) Half-Life from Model Lake : 5.207E+005 hours (2.17E+004 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.0129 1.27 1000 Water 1.91 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.4e+003 hr
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