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2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentanenitrile
CC(C)C(CCCN(C)CCc1cccc(c1)OC)(C#N)c2ccc(c(c2)OC)OC
InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
VMVKIDPOEOLUFS-UHFFFAOYSA-N
CSID:59244, http://www.chemspider.com/Chemical-Structure.59244.html (accessed 23:14, Apr 25, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.50 (Adapted Stein & Brown method) Melting Pt (deg C): 216.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.4049 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.097E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -11.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9136 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4624 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2404 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3681 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 16.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 6.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2324 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.45E+006 Log Koc: 6.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.329 (BCF = 2134) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.097E+009 hours (3.374E+008 days) Half-Life from Model Lake : 8.833E+010 hours (3.68E+009 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 1.53e-005 1.34 1000 Water 2.49 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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