Try beta.chemspider
3-Methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CC1=C(C=CC=C1OC)C(=O)NC2(CCCCC2)C(=O)C3=CC=CC=C3OC
InChI=1S/C23H27NO4/c1-16-17(11-9-13-19(16)27-2)22(26)24-23(14-7-4-8-15-23)21(25)18-10-5-6-12-20(18)28-3/h5-6,9-13H,4,7-8,14-15H2,1-3H3,(H,24,26)
HLWLRCRKQGQDSK-UHFFFAOYSA-N
CSID:8560627, http://www.chemspider.com/Chemical-Structure.8560627.html (accessed 16:33, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.33 (Adapted Stein & Brown method) Melting Pt (deg C): 231.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-009 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): 0.04917 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.582E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -11.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9175 Biowin2 (Non-Linear Model) : 0.9601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8763 (months ) Biowin4 (Primary Survey Model) : 3.4128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4781 Biowin6 (MITI Non-Linear Model): 0.2053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9009 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): 3.44E-007 Pa (2.58E-009 mm Hg) Log Koa (Koawin est ): 17.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72 Octanol/air (Koa) model: 3.72E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2092 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1804 Log Koc: 3.256 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 = 2.886 (BCF = 768.8) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 9.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+010 hours (5.253E+008 days) Half-Life from Model Lake : 1.375E+011 hours (5.731E+009 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.000137 5.01 1000 Water 3.11 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 41.9 1.3e+004 0 Persistence Time: 4.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight