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2-Isobutoxy-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}benzamide
CC(C)COc1ccccc1C(=O)Nc2cccc(c2)C(=O)NCC3CCCO3
InChI=1S/C23H28N2O4/c1-16(2)15-29-21-11-4-3-10-20(21)23(27)25-18-8-5-7-17(13-18)22(26)24-14-19-9-6-12-28-19/h3-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-2H3,(H,24,26)(H,25,27)
FFKKJPMSORNBQI-UHFFFAOYSA-N
CSID:20709297, http://www.chemspider.com/Chemical-Structure.20709297.html (accessed 16:04, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.65 (Adapted Stein & Brown method) Melting Pt (deg C): 266.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-014 (Modified Grain method) Subcooled liquid VP: 3.05E-011 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): 1.464 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.459E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -13.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7636 Biowin2 (Non-Linear Model) : 0.8292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1478 (months ) Biowin4 (Primary Survey Model) : 3.7539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1689 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7359 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): 4.07E-009 Pa (3.05E-011 mm Hg) Log Koa (Koawin est ): 17.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 738 Octanol/air (Koa) model: 1.33E+005 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 = 68.6000 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.871 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 744.8 Log Koc: 2.872 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 = 2.313 (BCF = 205.8) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 3.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.168E+012 hours (1.32E+011 days) Half-Life from Model Lake : 3.456E+013 hours (1.44E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 9.27e-005 3.74 1000 Water 8.61 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
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