(3-Chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)methanone
O=C(c1cc(Cl)c(Cl)n1)c2c(O)c(cc(Cl)c2O)CCCCCC
InChI=1S/C17H18Cl3NO3/c1-2-3-4-5-6-9-7-10(18)15(23)13(14(9)22)16(24)12-8-11(19)17(20)21-12/h7-8,21-23H,2-6H2,1H3
VPAMZQVPJOAFJG-UHFFFAOYSA-N
CSID:8084112, http://www.chemspider.com/Chemical-Structure.8084112.html (accessed 16:48, Dec 1, 2023)
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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.18 (Adapted Stein & Brown method) Melting Pt (deg C): 218.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 2.54E-010 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): 0.004623 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4158 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0298 (months ) Biowin4 (Primary Survey Model) : 3.0457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0267 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2072 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): 3.39E-008 Pa (2.54E-010 mm Hg) Log Koa (Koawin est ): 15.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.6 Octanol/air (Koa) model: 2.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1879 E-12 cm3/molecule-sec Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.614E+005 Log Koc: 5.417 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 = 2.799 (BCF = 629.5) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+007 hours (4.637E+005 days) Half-Life from Model Lake : 1.214E+008 hours (5.058E+006 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0698 14.9 1000 Water 1.33 1.44e+003 1000 Soil 35.5 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 5.24e+003 hr
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