Try beta.chemspider
- 2 of 6 defined stereocentres
(1R,6S)-7,7-Dibromotetracyclo[4.1.0.0~2,4~.0~3,5~]heptane
C12C3C1C4C(C23)C4(Br)Br
InChI=1S/C7H6Br2/c8-7(9)5-3-1-2(3)4(1)6(5)7/h1-6H/t1?,2?,3?,4?,5-,6+
WVJBOYMNBFSTTK-HRKVBJSKSA-N
CSID:9174627, http://www.chemspider.com/Chemical-Structure.9174627.html (accessed 09:02, Apr 24, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.73 (Adapted Stein & Brown method) Melting Pt (deg C): 36.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.216 (Modified Grain method) Subcooled liquid VP: 0.273 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): 6.515 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -2.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3523 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4926 (weeks-months) Biowin4 (Primary Survey Model) : 3.4045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3044 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4567 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): 36.4 Pa (0.273 mm Hg) Log Koa (Koawin est ): 6.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-008 Octanol/air (Koa) model: 4.4E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.98E-006 Mackay model : 6.59E-006 Octanol/air (Koa) model: 3.52E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1136 E-12 cm3/molecule-sec Half-Life = 94.179 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 758.8 Log Koc: 2.880 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.859E-014 L/mol-sec Kb Half-Life at pH 8: 3.202E+011 years Kb Half-Life at pH 7: 3.202E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.510 (BCF = 323.7) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 0.000202 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.195 hours Half-Life from Model Lake : 200.1 hours (8.339 days) Removal In Wastewater Treatment: Total removal: 42.63 percent Total biodegradation: 0.36 percent Total sludge adsorption: 36.83 percent Total to Air: 5.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.2 2.26e+003 1000 Water 11.2 900 1000 Soil 80.6 1.8e+003 1000 Sediment 3.94 8.1e+003 0 Persistence Time: 1.06e+003 hr
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