Try beta.chemspider
2,5-Diiodo-1,4-benzenediol
c1c(c(cc(c1I)O)I)O
InChI=1S/C6H4I2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
XDLGDTUOWIFMQC-UHFFFAOYSA-N
CSID:13250381, http://www.chemspider.com/Chemical-Structure.13250381.html (accessed 01:59, Jul 7, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.06 (Adapted Stein & Brown method) Melting Pt (deg C): 127.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-007 (Modified Grain method) Subcooled liquid VP: 8.4E-006 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): 26.58 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 611.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-012 atm-m3/mole Group Method: 8.10E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.444E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -9.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7104 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4223 (weeks-months) Biowin4 (Primary Survey Model) : 3.1508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9877 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8067 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): 0.00112 Pa (8.4E-006 mm Hg) Log Koa (Koawin est ): 13.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 4.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0882 Mackay model : 0.176 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2769 E-12 cm3/molecule-sec Half-Life = 2.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1186 Log Koc: 3.074 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 = 1.493 (BCF = 31.09) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 8.1E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.375E+008 hours (5.73E+006 days) Half-Life from Model Lake : 1.5E+009 hours (6.25E+007 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 6.71e-005 48.6 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
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