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N-[4-(sec-Butylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CCC(C)NC(=O)c1ccc(cc1)NC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C21H26N2O5/c1-6-13(2)22-20(24)14-7-9-16(10-8-14)23-21(25)15-11-17(26-3)19(28-5)18(12-15)27-4/h7-13H,6H2,1-5H3,(H,22,24)(H,23,25)
VFJSRRXRUADZRT-UHFFFAOYSA-N
CSID:20708765, http://www.chemspider.com/Chemical-Structure.20708765.html (accessed 13:52, May 11, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.71 (Adapted Stein & Brown method) Melting Pt (deg C): 257.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-013 (Modified Grain method) Subcooled liquid VP: 8.99E-011 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): 14.45 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.079E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -13.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3796 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0624 (months ) Biowin4 (Primary Survey Model) : 3.9324 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4515 Biowin6 (MITI Non-Linear Model): 0.1489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8759 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): 1.2E-008 Pa (8.99E-011 mm Hg) Log Koa (Koawin est ): 16.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 250 Octanol/air (Koa) model: 4.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.0433 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1495 Log Koc: 3.175 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 = 1.473 (BCF = 29.7) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+012 hours (5.669E+010 days) Half-Life from Model Lake : 1.484E+013 hours (6.184E+011 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 7.74e-005 2.19 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.59e+003 hr
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