7-(Bromomethyl)-6-fluorotetraphene
c1ccc2c(c1)cc3c4ccccc4cc(c3c2CBr)F
InChI=1S/C19H12BrF/c20-11-17-15-8-4-1-5-12(15)9-16-14-7-3-2-6-13(14)10-18(21)19(16)17/h1-10H,11H2
DUVKQTYQIMYHMP-UHFFFAOYSA-N
CSID:106029, http://www.chemspider.com/Chemical-Structure.106029.html (accessed 04:16, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.74 (Adapted Stein & Brown method) Melting Pt (deg C): 170.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-008 (Modified Grain method) Subcooled liquid VP: 6.27E-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): 0.00126 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.978E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -4.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9274 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2722 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7049 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1564 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2335 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): 8.36E-005 Pa (6.27E-007 mm Hg) Log Koa (Koawin est ): 11.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0359 Octanol/air (Koa) model: 0.0329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.564 Mackay model : 0.742 Octanol/air (Koa) model: 0.725 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8651 E-12 cm3/molecule-sec Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.778 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.247E+006 Log Koc: 6.096 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 = 4.391 (BCF = 2.463e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 7.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1451 hours (60.47 days) Half-Life from Model Lake : 1.599E+004 hours (666.1 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.0298 9.55 1000 Water 0.929 4.32e+003 1000 Soil 44.8 8.64e+003 1000 Sediment 54.2 3.89e+004 0 Persistence Time: 1.09e+004 hr
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