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2-Iodo-4-methyl-6-nitrophenol
Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
InChI=1S/C7H6INO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
ZGSKNXKQYFZYAW-UHFFFAOYSA-N
CSID:455646, http://www.chemspider.com/Chemical-Structure.455646.html (accessed 22:37, Jul 22, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.32 (Adapted Stein & Brown method) Melting Pt (deg C): 118.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-006 (Modified Grain method) Subcooled liquid VP: 7.45E-005 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): 13.08 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-006 atm-m3/mole Group Method: 1.86E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.465E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -4.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2785 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3495 (weeks-months) Biowin4 (Primary Survey Model) : 3.1809 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5675 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1401 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): 0.00993 Pa (7.45E-005 mm Hg) Log Koa (Koawin est ): 7.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000302 Octanol/air (Koa) model: 1.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0108 Mackay model : 0.0236 Octanol/air (Koa) model: 0.00112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4779 E-12 cm3/molecule-sec Half-Life = 22.382 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.8 Log Koc: 2.927 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 = 2.089 (BCF = 122.9) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.79E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 548.1 hours (22.84 days) Half-Life from Model Lake : 6119 hours (255 days) Removal In Wastewater Treatment: Total removal: 16.14 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.07 537 1000 Water 16.5 900 1000 Soil 79.8 1.8e+003 1000 Sediment 1.59 8.1e+003 0 Persistence Time: 1.2e+003 hr
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