Try beta.chemspider
1-Bromo-11,16-dimethoxy-6-(2-methyl-2-propanyl)tricyclo[9.2.2.1~4,8~]hexadeca-4(16),5,7,12,14-pentaene
BrC\13\C=C/C(OC)(/C=C/1)CCc2c(OC)c(cc(c2)C(C)(C)C)CC3
InChI=1S/C22H29BrO2/c1-20(2,3)18-14-16-6-8-21(23)10-12-22(25-5,13-11-21)9-7-17(15-18)19(16)24-4/h10-15H,6-9H2,1-5H3
OEULKGPUPNONHI-UHFFFAOYSA-N
CSID:8222426, http://www.chemspider.com/Chemical-Structure.8222426.html (accessed 04:35, Jul 6, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.28 (Adapted Stein & Brown method) Melting Pt (deg C): 167.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-008 (Modified Grain method) Subcooled liquid VP: 2.51E-006 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): 0.001453 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.161E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -4.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1495 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4794 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0263 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2532 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): 0.000335 Pa (2.51E-006 mm Hg) Log Koa (Koawin est ): 11.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00896 Octanol/air (Koa) model: 0.0718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.418 Octanol/air (Koa) model: 0.852 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.3719 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.674E+004 Log Koc: 4.938 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 = 4.309 (BCF = 2.037e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 1.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 603.5 hours (25.15 days) Half-Life from Model Lake : 6752 hours (281.3 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00746 1.73 1000 Water 0.789 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.06e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight