Try beta.chemspider
3-Chloro-2,4-bis(chloromethyl)furan
c1c(c(c(o1)CCl)Cl)CCl
InChI=1S/C6H5Cl3O/c7-1-4-3-10-5(2-8)6(4)9/h3H,1-2H2
XTQCOVYYYUGEEK-UHFFFAOYSA-N
CSID:553984, http://www.chemspider.com/Chemical-Structure.553984.html (accessed 12:37, Jun 3, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 251.72 (Adapted Stein & Brown method) Melting Pt (deg C): 44.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0163 (Modified Grain method) Subcooled liquid VP: 0.0244 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): 36.39 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -1.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2474 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2054 (months ) Biowin4 (Primary Survey Model) : 3.1934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0239 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2944 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): 3.25 Pa (0.0244 mm Hg) Log Koa (Koawin est ): 5.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-007 Octanol/air (Koa) model: 4.06E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.33E-005 Mackay model : 7.38E-005 Octanol/air (Koa) model: 3.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6275 E-12 cm3/molecule-sec Half-Life = 1.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1483 Log Koc: 3.171 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 = 2.080 (BCF = 120.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 0.000602 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815 hours Half-Life from Model Lake : 149.1 hours (6.214 days) Removal In Wastewater Treatment: Total removal: 32.06 percent Total biodegradation: 0.17 percent Total sludge adsorption: 14.17 percent Total to Air: 17.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.44 29.8 1000 Water 8.64 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.982 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight