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N-{[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}-4-isobutoxybenzamide
CC(C)COc1ccc(cc1)C(=O)NCC2(CCCC2)c3ccc(c(c3)OC)OC
InChI=1S/C25H33NO4/c1-18(2)16-30-21-10-7-19(8-11-21)24(27)26-17-25(13-5-6-14-25)20-9-12-22(28-3)23(15-20)29-4/h7-12,15,18H,5-6,13-14,16-17H2,1-4H3,(H,26,27)
ULTIWHLWPCIARX-UHFFFAOYSA-N
CSID:953741, http://www.chemspider.com/Chemical-Structure.953741.html (accessed 18:37, Apr 26, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.87 (Adapted Stein & Brown method) Melting Pt (deg C): 233.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.01149 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.009109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.278E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -10.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9736 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8490 (months ) Biowin4 (Primary Survey Model) : 3.5373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4540 Biowin6 (MITI Non-Linear Model): 0.1857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1122 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 17.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 3.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.2028 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 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 : 5.089E+005 Log Koc: 5.707 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 = 4.128 (BCF = 1.341e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.433E+009 hours (1.43E+008 days) Half-Life from Model Lake : 3.745E+010 hours (1.56E+009 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.000574 2.85 1000 Water 1.88 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.57e+003 hr
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