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N-Cycloheptyl-4-{[4-(2-methyl-2-propanyl)phenoxy]methyl}benzamide
CC(C)(C)c1ccc(cc1)OCc2ccc(cc2)C(=O)NC3CCCCCC3
InChI=1S/C25H33NO2/c1-25(2,3)21-14-16-23(17-15-21)28-18-19-10-12-20(13-11-19)24(27)26-22-8-6-4-5-7-9-22/h10-17,22H,4-9,18H2,1-3H3,(H,26,27)
QAKUWLRYPLVZCW-UHFFFAOYSA-N
CSID:2826512, http://www.chemspider.com/Chemical-Structure.2826512.html (accessed 05:31, May 9, 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.41 (Adapted Stein & Brown method) Melting Pt (deg C): 224.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-011 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 0.00117 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -8.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7250 Biowin2 (Non-Linear Model) : 0.6975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0360 (months ) Biowin4 (Primary Survey Model) : 3.4293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1146 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5781 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): 8.77E-007 Pa (6.58E-009 mm Hg) Log Koa (Koawin est ): 15.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 1.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.4255 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.234E+005 Log Koc: 5.091 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 = 3.902 (BCF = 7977) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 1.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.866E+006 hours (3.278E+005 days) Half-Life from Model Lake : 8.582E+007 hours (3.576E+006 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0216 4.11 1000 Water 1.32 1.44e+003 1000 Soil 35.6 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 5.26e+003 hr
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