1,2-Diiodobenzene
c1ccc(c(c1)I)I
InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H
BBOLNFYSRZVALD-UHFFFAOYSA-N
CSID:11499, http://www.chemspider.com/Chemical-Structure.11499.html (accessed 14:33, Mar 29, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.04 (Adapted Stein & Brown method) Melting Pt (deg C): 42.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00373 (Modified Grain method) MP (exp database): 27 deg C BP (exp database): 287 deg C Subcooled liquid VP: 0.00388 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): 1.648 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 19 mg/L (27 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3923 mg/L Wat Sol (Exper. database match) = 19.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-004 atm-m3/mole Group Method: 5.35E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.825E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -1.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9268 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3802 (weeks-months) Biowin4 (Primary Survey Model) : 3.1176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0045 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.517 Pa (0.00388 mm Hg) Log Koa (Koawin est ): 6.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-006 Octanol/air (Koa) model: 4.45E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000209 Mackay model : 0.000464 Octanol/air (Koa) model: 3.56E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4247 E-12 cm3/molecule-sec Half-Life = 25.187 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.1 Log Koc: 2.646 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 = 2.632 (BCF = 428.6) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 0.000535 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.841 hours Half-Life from Model Lake : 194.2 hours (8.092 days) Removal In Wastewater Treatment: Total removal: 54.27 percent Total biodegradation: 0.40 percent Total sludge adsorption: 43.70 percent Total to Air: 10.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.32 605 1000 Water 9.39 900 1000 Soil 81.5 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.03e+003 hr
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