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Ethyl 4-(2-bromoethyl)-1-isopropoxy-5,6,7,8-tetrahydro-2-naphthalenecarboxylate
O=C(OCC)c1cc(c2c(c1OC(C)C)CCCC2)CCBr
InChI=1S/C18H25BrO3/c1-4-21-18(20)16-11-13(9-10-19)14-7-5-6-8-15(14)17(16)22-12(2)3/h11-12H,4-10H2,1-3H3
FJXVQUULUQYFDJ-UHFFFAOYSA-N
CSID:8770638, http://www.chemspider.com/Chemical-Structure.8770638.html (accessed 04:46, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.97 (Adapted Stein & Brown method) Melting Pt (deg C): 146.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-007 (Modified Grain method) Subcooled liquid VP: 7.87E-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): 0.009802 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-007 atm-m3/mole Group Method: 6.29E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.290E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -4.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9957 Biowin2 (Non-Linear Model) : 0.7991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2696 (weeks-months) Biowin4 (Primary Survey Model) : 3.4508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1792 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4916 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): 0.00105 Pa (7.87E-006 mm Hg) Log Koa (Koawin est ): 11.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00286 Octanol/air (Koa) model: 0.0357 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0936 Mackay model : 0.186 Octanol/air (Koa) model: 0.741 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5728 E-12 cm3/molecule-sec Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.979E+004 Log Koc: 4.296 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.368E-002 L/mol-sec Kb Half-Life at pH 8: 1.606 years Kb Half-Life at pH 7: 16.058 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.425 (BCF = 2.658e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1791 hours (74.61 days) Half-Life from Model Lake : 1.97E+004 hours (820.7 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.141 11.4 1000 Water 2.39 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.3 8.1e+003 0 Persistence Time: 3.01e+003 hr
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