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N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-3-methylbutanamide
CC(Cc1ccc(cc1)OC)CC(=O)NCCc2ccc(c(c2)OC)OC
InChI=1S/C22H29NO4/c1-16(13-17-5-8-19(25-2)9-6-17)14-22(24)23-12-11-18-7-10-20(26-3)21(15-18)27-4/h5-10,15-16H,11-14H2,1-4H3,(H,23,24)
SGVJIEYGXTVPAY-UHFFFAOYSA-N
CSID:2926710, http://www.chemspider.com/Chemical-Structure.2926710.html (accessed 07:14, May 8, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.08 (Adapted Stein & Brown method) Melting Pt (deg C): 218.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.9087 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.347E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2859 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0000 (months ) Biowin4 (Primary Survey Model) : 3.6115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3152 Biowin6 (MITI Non-Linear Model): 0.1283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5415 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 15.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 1.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7515 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.19E+005 Log Koc: 5.340 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 = 2.639 (BCF = 435.4) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.096E+010 hours (4.565E+008 days) Half-Life from Model Lake : 1.195E+011 hours (4.98E+009 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 4.39e-005 2.63 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.43 1.3e+004 0 Persistence Time: 3.02e+003 hr
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