Try beta.chemspider
4-Iodo-1,3-benzodioxole
c1cc2c(c(c1)I)OCO2
InChI=1S/C7H5IO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
NEMFWXWQUHOSSH-UHFFFAOYSA-N
CSID:13735794, http://www.chemspider.com/Chemical-Structure.13735794.html (accessed 08:49, May 13, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.45 (Adapted Stein & Brown method) Melting Pt (deg C): 61.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00466 (Modified Grain method) Subcooled liquid VP: 0.0102 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): 42.98 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-006 atm-m3/mole Group Method: 2.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.538E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -4.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1347 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4899 (weeks-months) Biowin4 (Primary Survey Model) : 3.5171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0251 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7858 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): 1.36 Pa (0.0102 mm Hg) Log Koa (Koawin est ): 7.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-006 Octanol/air (Koa) model: 6.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-005 Mackay model : 0.000176 Octanol/air (Koa) model: 0.000549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4520 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.21 Log Koc: 1.931 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 = 1.781 (BCF = 60.4) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.648 hours Half-Life from Model Lake : 150 hours (6.251 days) Removal In Wastewater Treatment: Total removal: 89.96 percent Total biodegradation: 0.04 percent Total sludge adsorption: 4.35 percent Total to Air: 85.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.9 17.8 1000 Water 50.4 900 1000 Soil 36.8 1.8e+003 1000 Sediment 1.89 8.1e+003 0 Persistence Time: 156 hr
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