Try beta.chemspider
2-(4-Methoxyphenoxy)-N-[3-({[(4-methoxyphenoxy)acetyl]amino}methyl)-3,5,5-trimethylcyclohexyl]acetamide
CC1(CC(CC(C1)(C)CNC(=O)COc2ccc(cc2)OC)NC(=O)COc3ccc(cc3)OC)C
InChI=1S/C28H38N2O6/c1-27(2)14-20(30-26(32)17-36-24-12-8-22(34-5)9-13-24)15-28(3,18-27)19-29-25(31)16-35-23-10-6-21(33-4)7-11-23/h6-13,20H,14-19H2,1-5H3,(H,29,31)(H,30,32)
LPXCFQYPADGOET-UHFFFAOYSA-N
CSID:2535159, http://www.chemspider.com/Chemical-Structure.2535159.html (accessed 11:43, Apr 24, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.18 (Adapted Stein & Brown method) Melting Pt (deg C): 298.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-016 (Modified Grain method) Subcooled liquid VP: 4.7E-013 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): 0.01765 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.572E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -14.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0902 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3321 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6858 Biowin6 (MITI Non-Linear Model): 0.2532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6600 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): 6.27E-011 Pa (4.7E-013 mm Hg) Log Koa (Koawin est ): 19.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79E+004 Octanol/air (Koa) model: 6.4E+006 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 = 79.8924 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.607 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 : 7.2E+005 Log Koc: 5.857 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 = 3.463 (BCF = 2903) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 2.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.425E+012 hours (2.26E+011 days) Half-Life from Model Lake : 5.918E+013 hours (2.466E+012 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0012 3.21 1000 Water 2.19 4.32e+003 1000 Soil 72.5 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.04e+004 hr
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