Try beta.chemspider
1-[(N-Acetylglycyl)(4-methoxyphenyl)amino]-N-(2,6-dimethylphenyl)cyclohexanecarboxamide
Cc1cccc(c1NC(=O)C2(CCCCC2)N(c3ccc(cc3)OC)C(=O)CNC(=O)C)C
InChI=1S/C26H33N3O4/c1-18-9-8-10-19(2)24(18)28-25(32)26(15-6-5-7-16-26)29(23(31)17-27-20(3)30)21-11-13-22(33-4)14-12-21/h8-14H,5-7,15-17H2,1-4H3,(H,27,30)(H,28,32)
IEDGKZTTZAOEDN-UHFFFAOYSA-N
CSID:3794787, http://www.chemspider.com/Chemical-Structure.3794787.html (accessed 06:54, May 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.38 (Adapted Stein & Brown method) Melting Pt (deg C): 302.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-016 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 31.55 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.993E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -13.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2203 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6187 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3008 Biowin6 (MITI Non-Linear Model): 0.0463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1685 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): 3.56E-011 Pa (2.67E-013 mm Hg) Log Koa (Koawin est ): 15.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+004 Octanol/air (Koa) model: 1.83E+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 = 52.6834 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.436 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 : 1.059E+005 Log Koc: 5.025 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 = 0.801 (BCF = 6.318) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 2.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.261E+012 hours (1.775E+011 days) Half-Life from Model Lake : 4.648E+013 hours (1.937E+012 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.00957 4.87 1000 Water 25.1 4.32e+003 1000 Soil 74.8 8.64e+003 1000 Sediment 0.0961 3.89e+004 0 Persistence Time: 2.73e+003 hr
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