1,7-Bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CC1(C2CCC1(C(=O)C2)CBr)CBr
InChI=1S/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3
VWJROIUSFOLGSX-UHFFFAOYSA-N
CSID:2055720, http://www.chemspider.com/Chemical-Structure.2055720.html (accessed 15:50, Mar 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.84 (Adapted Stein & Brown method) Melting Pt (deg C): 100.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000347 (Modified Grain method) Subcooled liquid VP: 0.00187 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): 6.977 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.779 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.029E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -4.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1466 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1252 (months ) Biowin4 (Primary Survey Model) : 3.1421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4071 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1457 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): 0.249 Pa (0.00187 mm Hg) Log Koa (Koawin est ): 8.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-005 Octanol/air (Koa) model: 3.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000434 Mackay model : 0.000962 Octanol/air (Koa) model: 0.00277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5206 E-12 cm3/molecule-sec Half-Life = 1.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418.4 Log Koc: 2.622 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 = 2.173 (BCF = 149) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 9.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1110 hours (46.26 days) Half-Life from Model Lake : 1.226E+004 hours (510.8 days) Removal In Wastewater Treatment: Total removal: 19.45 percent Total biodegradation: 0.23 percent Total sludge adsorption: 19.17 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.471 24.4 1000 Water 13.5 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 1.71e+003 hr
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