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2-[(2-Isopropyl-5-methylphenoxy)methyl]-N-(2-phenoxyethyl)benzamide
Cc1ccc(c(c1)OCc2ccccc2C(=O)NCCOc3ccccc3)C(C)C
InChI=1S/C26H29NO3/c1-19(2)23-14-13-20(3)17-25(23)30-18-21-9-7-8-12-24(21)26(28)27-15-16-29-22-10-5-4-6-11-22/h4-14,17,19H,15-16,18H2,1-3H3,(H,27,28)
STVNKXKGALQQFP-UHFFFAOYSA-N
CSID:4463203, http://www.chemspider.com/Chemical-Structure.4463203.html (accessed 16:20, May 11, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.97 (Adapted Stein & Brown method) Melting Pt (deg C): 241.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-012 (Modified Grain method) Subcooled liquid VP: 7.6E-010 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): 0.005225 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.547E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -10.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2668 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0093 (months ) Biowin4 (Primary Survey Model) : 3.4930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2030 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8704 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): 1.01E-007 Pa (7.6E-010 mm Hg) Log Koa (Koawin est ): 17.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.6 Octanol/air (Koa) model: 1.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.4948 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.007 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.559E+005 Log Koc: 5.745 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 = 4.481 (BCF = 3.027e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.112E+009 hours (1.713E+008 days) Half-Life from Model Lake : 4.486E+010 hours (1.869E+009 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00115 2.01 1000 Water 1.43 1.44e+003 1000 Soil 43.2 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 5.89e+003 hr
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