4,4'-(1-Iodo-2,3-pentanediyl)diphenol
CCC(c1ccc(cc1)O)C(CI)c2ccc(cc2)O
InChI=1S/C17H19IO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2,11H2,1H3
BTKKPGVOGPPAAQ-UHFFFAOYSA-N
CSID:118300, http://www.chemspider.com/Chemical-Structure.118300.html (accessed 17:40, Apr 19, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.92 (Adapted Stein & Brown method) Melting Pt (deg C): 176.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-010 (Modified Grain method) Subcooled liquid VP: 3.44E-008 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): 0.1473 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: 1.31E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.131E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9065 Biowin2 (Non-Linear Model) : 0.6347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3175 (weeks-months) Biowin4 (Primary Survey Model) : 3.2386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1511 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0438 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): 4.59E-006 Pa (3.44E-008 mm Hg) Log Koa (Koawin est ): 16.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.654 Octanol/air (Koa) model: 3.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.4479 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.485 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.692E+005 Log Koc: 5.755 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 = 3.815 (BCF = 6530) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.31E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.738E+009 hours (3.641E+008 days) Half-Life from Model Lake : 9.532E+010 hours (3.972E+009 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 1.78e-005 2.97 1000 Water 3.76 900 1000 Soil 51.2 1.8e+003 1000 Sediment 45.1 8.1e+003 0 Persistence Time: 3.21e+003 hr
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