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1-[Benzyl(methyl)amino]-2-propanyl 3,5-bis(2-methyl-2-propanyl)benzoate
CC(CN(C)Cc1ccccc1)OC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C
InChI=1S/C26H37NO2/c1-19(17-27(8)18-20-12-10-9-11-13-20)29-24(28)21-14-22(25(2,3)4)16-23(15-21)26(5,6)7/h9-16,19H,17-18H2,1-8H3
ZSYNVNGIZNPTJT-UHFFFAOYSA-N
CSID:3508893, http://www.chemspider.com/Chemical-Structure.3508893.html (accessed 06:45, Jun 13, 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) = 7.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.36 (Adapted Stein & Brown method) Melting Pt (deg C): 165.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-008 (Modified Grain method) Subcooled liquid VP: 8.52E-007 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): 0.01387 log Kow used: 7.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021737 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 : 1.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.47 (KowWin est) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2884 Biowin2 (Non-Linear Model) : 0.0832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8081 (months ) Biowin4 (Primary Survey Model) : 2.9160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0585 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0644 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): 0.000114 Pa (8.52E-007 mm Hg) Log Koa (Koawin est ): 13.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0264 Octanol/air (Koa) model: 10.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.488 Mackay model : 0.679 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.4581 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.108E+006 Log Koc: 6.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.189E-002 L/mol-sec Kb Half-Life at pH 8: 1.848 years Kb Half-Life at pH 7: 18.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.166 (BCF = 1.467e+004) log Kow used: 7.47 (estimated) Volatilization from Water: Henry LC: 1.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.144E+004 hours (2977 days) Half-Life from Model Lake : 7.795E+005 hours (3.248E+004 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0182 2.56 1000 Water 1.38 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 5e+003 hr
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