N-[1-(4-Isopropylphenyl)propyl]-4-propoxybenzamide
CCCOc1ccc(cc1)C(=O)NC(CC)c2ccc(cc2)C(C)C
InChI=1S/C22H29NO2/c1-5-15-25-20-13-11-19(12-14-20)22(24)23-21(6-2)18-9-7-17(8-10-18)16(3)4/h7-14,16,21H,5-6,15H2,1-4H3,(H,23,24)
CVZDAEOHKXYZBC-UHFFFAOYSA-N
CSID:3815754, http://www.chemspider.com/Chemical-Structure.3815754.html (accessed 07:55, Mar 29, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.98 (Adapted Stein & Brown method) Melting Pt (deg C): 203.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 0.02763 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.746E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -8.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9827 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2618 (weeks-months) Biowin4 (Primary Survey Model) : 3.5720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2202 Biowin6 (MITI Non-Linear Model): 0.0985 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6058 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): 1.1E-005 Pa (8.28E-008 mm Hg) Log Koa (Koawin est ): 14.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.272 Octanol/air (Koa) model: 93.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.4878 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.15E+005 Log Koc: 5.061 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 = 4.181 (BCF = 1.519e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 1.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.705E+006 hours (3.211E+005 days) Half-Life from Model Lake : 8.406E+007 hours (3.502E+006 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.00702 4.71 1000 Water 2.48 900 1000 Soil 43.3 1.8e+003 1000 Sediment 54.2 8.1e+003 0 Persistence Time: 3.59e+003 hr
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