Try beta.chemspider
Methyl 6'-bromo-2,2'-dimethoxy-1,1'-binaphthalene-3-carboxylate
COc1ccc2cc(ccc2c1c3c4ccccc4cc(c3OC)C(=O)OC)Br
InChI=1S/C24H19BrO4/c1-27-20-11-8-15-12-16(25)9-10-18(15)21(20)22-17-7-5-4-6-14(17)13-19(23(22)28-2)24(26)29-3/h4-13H,1-3H3
RRRUYYDMFAAKID-UHFFFAOYSA-N
CSID:2345338, http://www.chemspider.com/Chemical-Structure.2345338.html (accessed 12:09, Jun 16, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.91 (Adapted Stein & Brown method) Melting Pt (deg C): 237.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 0.0001203 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00051534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-011 atm-m3/mole Group Method: 1.90E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.873E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -8.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8603 Biowin2 (Non-Linear Model) : 0.9706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0898 (months ) Biowin4 (Primary Survey Model) : 3.4263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3539 Biowin6 (MITI Non-Linear Model): 0.0660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1709 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 15.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 1.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.1265 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.285E+005 Log Koc: 5.517 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.687 (BCF = 4.863e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.546E+005 hours (2.728E+004 days) Half-Life from Model Lake : 7.142E+006 hours (2.976E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.041 5.45 1000 Water 1.51 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.84e+003 hr
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