Try beta.chemspider
1-Iodo-3,5-dimethoxybenzene
COc1cc(cc(c1)I)OC
InChI=1S/C8H9IO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
MMOMUEFLZAHIAZ-UHFFFAOYSA-N
CSID:555547, http://www.chemspider.com/Chemical-Structure.555547.html (accessed 07:46, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.73 (Adapted Stein & Brown method) Melting Pt (deg C): 52.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00538 (Modified Grain method) Subcooled liquid VP: 0.00959 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): 28.73 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-006 atm-m3/mole Group Method: 1.12E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.506E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -3.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1270 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4544 (weeks-months) Biowin4 (Primary Survey Model) : 3.4939 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0415 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7467 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): 1.28 Pa (0.00959 mm Hg) Log Koa (Koawin est ): 7.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E-006 Octanol/air (Koa) model: 2.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.47E-005 Mackay model : 0.000188 Octanol/air (Koa) model: 0.00023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.0244 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 135.8 Log Koc: 2.133 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 = 1.858 (BCF = 72.1) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 0.00112 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.508 hours Half-Life from Model Lake : 163.6 hours (6.817 days) Removal In Wastewater Treatment: Total removal: 37.23 percent Total biodegradation: 0.12 percent Total sludge adsorption: 7.95 percent Total to Air: 29.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.229 1.62 1000 Water 14 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.665 8.1e+003 0 Persistence Time: 634 hr
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