Try beta.chemspider
4-(Diisopropylamino)-2-(1-naphthyl)butyl 2,4-dichlorobenzoate
CC(C)N(CCC(COC(=O)c1ccc(cc1Cl)Cl)c2cccc3c2cccc3)C(C)C
InChI=1S/C27H31Cl2NO2/c1-18(2)30(19(3)4)15-14-21(24-11-7-9-20-8-5-6-10-23(20)24)17-32-27(31)25-13-12-22(28)16-26(25)29/h5-13,16,18-19,21H,14-15,17H2,1-4H3
PMMZTMHGNUKALO-UHFFFAOYSA-N
CSID:2344988, http://www.chemspider.com/Chemical-Structure.2344988.html (accessed 13:07, May 9, 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) = 8.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.04 (Adapted Stein & Brown method) Melting Pt (deg C): 220.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-011 (Modified Grain method) Subcooled liquid VP: 7.14E-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): 0.0006991 log Kow used: 8.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00034104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.220E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.42 (KowWin est) Log Kaw used: -7.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1814 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5525 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7078 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3012 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4791 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): 9.52E-007 Pa (7.14E-009 mm Hg) Log Koa (Koawin est ): 16.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15 Octanol/air (Koa) model: 2.92E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.1805 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+007 Log Koc: 7.063 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.569E-002 L/mol-sec Kb Half-Life at pH 8: 122.119 days Kb Half-Life at pH 7: 3.343 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.859 (BCF = 722.3) log Kow used: 8.42 (estimated) Volatilization from Water: Henry LC: 5.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+006 hours (9.801E+004 days) Half-Life from Model Lake : 2.566E+007 hours (1.069E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00572 1.5 1000 Water 0.732 4.32e+003 1000 Soil 41.1 8.64e+003 1000 Sediment 58.2 3.89e+004 0 Persistence Time: 1.11e+004 hr
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