Try beta.chemspider
4,5-Dibromopentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene
c1ccc2c(c1)C3c4ccccc4C2c5c3cc(c(c5)Br)Br
InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H
QFESQSDROMKWED-UHFFFAOYSA-N
CSID:2849836, http://www.chemspider.com/Chemical-Structure.2849836.html (accessed 23:34, Jul 5, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.09 (Adapted Stein & Brown method) Melting Pt (deg C): 184.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-008 (Modified Grain method) Subcooled liquid VP: 9.16E-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): 0.0004184 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9233e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -4.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4400 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8667 (months ) Biowin4 (Primary Survey Model) : 2.8091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1177 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2809 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): 0.000122 Pa (9.16E-007 mm Hg) Log Koa (Koawin est ): 11.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 0.0294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.47 Mackay model : 0.663 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0178 E-12 cm3/molecule-sec Half-Life = 0.668 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.195E+006 Log Koc: 6.342 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 = 4.421 (BCF = 2.634e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 9.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1305 hours (54.39 days) Half-Life from Model Lake : 1.441E+004 hours (600.4 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0977 16 1000 Water 1.7 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.9 1.3e+004 0 Persistence Time: 4.8e+003 hr
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