2-Bromo-7,12-dimethyltetraphene
Cc1c2ccccc2c(c3c1ccc4c3cc(cc4)Br)C
InChI=1S/C20H15Br/c1-12-16-5-3-4-6-17(16)13(2)20-18(12)10-8-14-7-9-15(21)11-19(14)20/h3-11H,1-2H3
VNJULYCLNQSLNM-UHFFFAOYSA-N
CSID:113191, http://www.chemspider.com/Chemical-Structure.113191.html (accessed 01:48, Apr 20, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.09 (Adapted Stein & Brown method) Melting Pt (deg C): 178.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-008 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 0.0002296 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-006 atm-m3/mole Group Method: 8.48E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.998E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -4.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0704 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3733 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3712 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0384 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7663 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): 5.49E-005 Pa (4.12E-007 mm Hg) Log Koa (Koawin est ): 11.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0546 Octanol/air (Koa) model: 0.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.2393 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.067E+006 Log Koc: 6.028 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 = 4.117 (BCF = 1.31e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 8.48E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1266 hours (52.75 days) Half-Life from Model Lake : 1.396E+004 hours (581.9 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 0.014 3.76 1000 Water 0.758 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.1e+004 hr
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