3-Phenyl-N-({1,3,3-trimethyl-5-[(3-phenylpropanoyl)amino]cyclohexyl}methyl)propanamide
CC1(CC(CC(C1)(C)CNC(=O)CCc2ccccc2)NC(=O)CCc3ccccc3)C
InChI=1S/C28H38N2O2/c1-27(2)18-24(30-26(32)17-15-23-12-8-5-9-13-23)19-28(3,20-27)21-29-25(31)16-14-22-10-6-4-7-11-22/h4-13,24H,14-21H2,1-3H3,(H,29,31)(H,30,32)
HMRSMELJZQSKEX-UHFFFAOYSA-N
CSID:2206132, http://www.chemspider.com/Chemical-Structure.2206132.html (accessed 11:34, Apr 18, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.98 (Adapted Stein & Brown method) Melting Pt (deg C): 275.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-014 (Modified Grain method) Subcooled liquid VP: 8.92E-012 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): 0.009734 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.048E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -10.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9586 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6004 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0005 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2110 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): 1.19E-009 Pa (8.92E-012 mm Hg) Log Koa (Koawin est ): 16.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+003 Octanol/air (Koa) model: 1.08E+004 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 = 51.1833 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.508 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 : 1.421E+006 Log Koc: 6.153 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 = 4.062 (BCF = 1.154e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 8.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+009 hours (6.04E+007 days) Half-Life from Model Lake : 1.581E+010 hours (6.589E+008 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.0168 5.02 1000 Water 1.24 4.32e+003 1000 Soil 48.9 8.64e+003 1000 Sediment 49.8 3.89e+004 0 Persistence Time: 1.03e+004 hr
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