Try beta.chemspider
1,1'-[1,4-Butanediylbis(oxy)]bis[4-(bromomethyl)benzene]
c1cc(ccc1CBr)OCCCCOc2ccc(cc2)CBr
InChI=1S/C18H20Br2O2/c19-13-15-3-7-17(8-4-15)21-11-1-2-12-22-18-9-5-16(14-20)6-10-18/h3-10H,1-2,11-14H2
QHWJBJKRNUGZQP-UHFFFAOYSA-N
CSID:10196077, http://www.chemspider.com/Chemical-Structure.10196077.html (accessed 04:51, Jun 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.61 (Adapted Stein & Brown method) Melting Pt (deg C): 166.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-008 (Modified Grain method) Subcooled liquid VP: 8.89E-007 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): 0.005007 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.466E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -5.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7152 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1946 (months ) Biowin4 (Primary Survey Model) : 3.4550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1743 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2361 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): 0.000119 Pa (8.89E-007 mm Hg) Log Koa (Koawin est ): 12.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.478 Mackay model : 0.669 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5026 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.221E+005 Log Koc: 5.087 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 = 4.359 (BCF = 2.286e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 5.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.321E+004 hours (967.1 days) Half-Life from Model Lake : 2.534E+005 hours (1.056E+004 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.0384 5.08 1000 Water 1.79 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 63 1.3e+004 0 Persistence Time: 4.68e+003 hr
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