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2-(1-Pyrrolidinyl)ethyl 4-(diphenylmethyl)benzoate
c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)C(=O)OCCN4CCCC4
InChI=1S/C26H27NO2/c28-26(29-20-19-27-17-7-8-18-27)24-15-13-23(14-16-24)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-16,25H,7-8,17-20H2
HUPPOCKZKVYSFW-UHFFFAOYSA-N
CSID:166856, http://www.chemspider.com/Chemical-Structure.166856.html (accessed 18:25, Apr 23, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.84 (Adapted Stein & Brown method) Melting Pt (deg C): 200.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-010 (Modified Grain method) Subcooled liquid VP: 5.57E-008 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): 0.4539 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051564 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 : 1.28E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.829E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -8.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8438 Biowin2 (Non-Linear Model) : 0.9725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2018 (months ) Biowin4 (Primary Survey Model) : 3.1738 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1072 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4760 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): 7.43E-006 Pa (5.57E-008 mm Hg) Log Koa (Koawin est ): 14.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.404 Octanol/air (Koa) model: 27.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6937 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.553E+006 Log Koc: 6.551 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.929E-002 L/mol-sec Kb Half-Life at pH 8: 204.165 days Kb Half-Life at pH 7: 5.590 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.742 (BCF = 5520) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.28E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.981E+006 hours (3.742E+005 days) Half-Life from Model Lake : 9.797E+007 hours (4.082E+006 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00629 2.4 1000 Water 3.22 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 44.7 1.3e+004 0 Persistence Time: 4.45e+003 hr
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