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N-{4-[2-Cyclopentyl-4-(2-methyl-2-propanyl)phenoxy]butyl}-1-hydroxy-2-naphthamide
CC(C)(C)c1ccc(c(c1)C2CCCC2)OCCCCNC(=O)c3ccc4ccccc4c3O
InChI=1S/C30H37NO3/c1-30(2,3)23-15-17-27(26(20-23)21-10-4-5-11-21)34-19-9-8-18-31-29(33)25-16-14-22-12-6-7-13-24(22)28(25)32/h6-7,12-17,20-21,32H,4-5,8-11,18-19H2,1-3H3,(H,31,33)
RYEGPDWPWAYFCQ-UHFFFAOYSA-N
CSID:94176, http://www.chemspider.com/Chemical-Structure.94176.html (accessed 06:03, Jun 6, 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) = 9.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.62 (Adapted Stein & Brown method) Melting Pt (deg C): 277.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-016 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 2.958e-005 log Kow used: 9.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00058199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.63 (KowWin est) Log Kaw used: -9.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8573 Biowin2 (Non-Linear Model) : 0.7657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8405 (months ) Biowin4 (Primary Survey Model) : 3.2849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1404 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3623 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): 5.75E-011 Pa (4.31E-013 mm Hg) Log Koa (Koawin est ): 19.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+004 Octanol/air (Koa) model: 1.04E+007 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 = 105.7624 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.216E+007 Log Koc: 7.346 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 = 1.211 (BCF = 16.27) log Kow used: 9.63 (estimated) Volatilization from Water: Henry LC: 2.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.102E+008 hours (2.126E+007 days) Half-Life from Model Lake : 5.566E+009 hours (2.319E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0212 2.43 1000 Water 1.36 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.82e+003 hr
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