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4-Butoxy-N-(3,3,5-trimethylcyclohexyl)benzamide
CCCCOc1ccc(cc1)C(=O)NC2CC(CC(C2)(C)C)C
InChI=1S/C20H31NO2/c1-5-6-11-23-18-9-7-16(8-10-18)19(22)21-17-12-15(2)13-20(3,4)14-17/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,22)
LTRAYGBXICOLID-UHFFFAOYSA-N
CSID:3726757, http://www.chemspider.com/Chemical-Structure.3726757.html (accessed 15:21, Jun 16, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.55 (Adapted Stein & Brown method) Melting Pt (deg C): 187.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 5.04E-007 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): 0.0391 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -6.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8630 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4715 (weeks-months) Biowin4 (Primary Survey Model) : 3.7879 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4240 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1089 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): 6.72E-005 Pa (5.04E-007 mm Hg) Log Koa (Koawin est ): 13.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 4.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1573 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5627 Log Koc: 3.750 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 = 4.164 (BCF = 1.458e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 2.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.648E+005 hours (1.52E+004 days) Half-Life from Model Lake : 3.979E+006 hours (1.658E+005 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.0221 4.49 1000 Water 2.64 900 1000 Soil 40.8 1.8e+003 1000 Sediment 56.5 8.1e+003 0 Persistence Time: 3.34e+003 hr
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