Try beta.chemspider
- Double-bond stereo
({(E)-[7-(Bromomethyl)-1,7-dimethylbicyclo[2.2.1]hept-2-ylidene]amino}oxy)(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)methanone
CC1(C2CCC(C2)(C1=C)C(=O)O/N=C/3\CC4CCC3(C4(C)CBr)C)C
InChI=1S/C21H30BrNO2/c1-13-18(2,3)15-7-9-21(13,11-15)17(24)25-23-16-10-14-6-8-19(16,4)20(14,5)12-22/h14-15H,1,6-12H2,2-5H3/b23-16+
HBQIBBONJNXRKT-XQNSMLJCSA-N
CSID:4850835, http://www.chemspider.com/Chemical-Structure.4850835.html (accessed 07:41, Jun 17, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.50 (Adapted Stein & Brown method) Melting Pt (deg C): 162.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-007 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 0.001023 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.623E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2288 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4772 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6802 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0711 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2223 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): 0.00108 Pa (8.08E-006 mm Hg) Log Koa (Koawin est ): 9.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00278 Octanol/air (Koa) model: 0.0011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0914 Mackay model : 0.182 Octanol/air (Koa) model: 0.0808 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.4487 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.123 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.979E+005 Log Koc: 5.600 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.181E-002 L/mol-sec Kb Half-Life at pH 8: 252.163 days Kb Half-Life at pH 7: 6.904 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.094 (BCF = 1.242e+004) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.599 hours Half-Life from Model Lake : 263.3 hours (10.97 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0176 4.13 1000 Water 0.774 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.06e+004 hr
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