Try beta.chemspider
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CC(C)(C)C(=O)NCCc1ccc(c(c1)OC)OC
InChI=1S/C15H23NO3/c1-15(2,3)14(17)16-9-8-11-6-7-12(18-4)13(10-11)19-5/h6-7,10H,8-9H2,1-5H3,(H,16,17)
VIFJQAYJHWCHNX-UHFFFAOYSA-N
CSID:695709, http://www.chemspider.com/Chemical-Structure.695709.html (accessed 10:08, May 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.67 (Adapted Stein & Brown method) Melting Pt (deg C): 155.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-007 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 139.5 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.887E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -9.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9659 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1553 (months ) Biowin4 (Primary Survey Model) : 3.6026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5278 Biowin6 (MITI Non-Linear Model): 0.3912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4899 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): 0.00113 Pa (8.47E-006 mm Hg) Log Koa (Koawin est ): 11.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00266 Octanol/air (Koa) model: 0.0904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0875 Mackay model : 0.175 Octanol/air (Koa) model: 0.878 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8304 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1328 Log Koc: 3.123 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 = 1.233 (BCF = 17.09) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.436E+007 hours (1.848E+006 days) Half-Life from Model Lake : 4.839E+008 hours (2.016E+007 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.000138 4.22 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.37e+003 hr
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