Try beta.chemspider
7-Iodo-3,4-dihydro-2H-1,5-benzodioxepine
c1cc2c(cc1I)OCCCO2
InChI=1S/C9H9IO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
CIZHAPZOOAJDCN-UHFFFAOYSA-N
CSID:2056714, http://www.chemspider.com/Chemical-Structure.2056714.html (accessed 12:17, Aug 1, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.87 (Adapted Stein & Brown method) Melting Pt (deg C): 79.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000885 (Modified Grain method) Subcooled liquid VP: 0.00294 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): 355.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9593.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.048E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -2.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0786 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5717 (weeks-months) Biowin4 (Primary Survey Model) : 3.4299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0285 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2590 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): 0.392 Pa (0.00294 mm Hg) Log Koa (Koawin est ): 4.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E-006 Octanol/air (Koa) model: 1.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000276 Mackay model : 0.000612 Octanol/air (Koa) model: 1.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.9812 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.488400 E-17 cm3/molecule-sec Half-Life = 0.255 Days (at 7E11 mol/cm3) Half-Life = 6.128 Hrs Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.812 (BCF = 6.481) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.13E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 32.78 hours (1.366 days) Half-Life from Model Lake : 496.9 hours (20.7 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 1.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.111 1.13 1000 Water 31.6 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 659 hr
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