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12-(3-Bromopropylidene)-12H-dibenzo[d,g][1,3]dioxocine
c1ccc2c(c1)C(=CCCBr)c3ccccc3OCO2
InChI=1S/C17H15BrO2/c18-11-5-8-13-14-6-1-3-9-16(14)19-12-20-17-10-4-2-7-15(13)17/h1-4,6-10H,5,11-12H2
QOXNWWUOVFGRNL-UHFFFAOYSA-N
CSID:1362023, http://www.chemspider.com/Chemical-Structure.1362023.html (accessed 12:17, May 4, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.71 (Adapted Stein & Brown method) Melting Pt (deg C): 148.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-007 (Modified Grain method) Subcooled liquid VP: 6.76E-006 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): 0.02417 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.762E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -5.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8075 Biowin2 (Non-Linear Model) : 0.1623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3799 (weeks-months) Biowin4 (Primary Survey Model) : 3.5595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4045 Biowin6 (MITI Non-Linear Model): 0.0541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6462 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): 0.000901 Pa (6.76E-006 mm Hg) Log Koa (Koawin est ): 11.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00333 Octanol/air (Koa) model: 0.0258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.21 Octanol/air (Koa) model: 0.673 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5041 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.983E+004 Log Koc: 4.600 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 = 3.278 (BCF = 1895) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 3.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.089E+004 hours (1287 days) Half-Life from Model Lake : 3.371E+005 hours (1.405E+004 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00471 0.155 1000 Water 10.2 900 1000 Soil 56.4 1.8e+003 1000 Sediment 33.4 8.1e+003 0 Persistence Time: 1.55e+003 hr
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