N-(4-{[3-(Isobutylcarbamoyl)phenyl]carbamoyl}phenyl)-2-furamide
CC(C)CNC(=O)c1cccc(c1)NC(=O)c2ccc(cc2)NC(=O)c3ccco3
InChI=1S/C23H23N3O4/c1-15(2)14-24-21(27)17-5-3-6-19(13-17)26-22(28)16-8-10-18(11-9-16)25-23(29)20-7-4-12-30-20/h3-13,15H,14H2,1-2H3,(H,24,27)(H,25,29)(H,26,28)
YBFSZAQHMJKSHG-UHFFFAOYSA-N
CSID:1637136, http://www.chemspider.com/Chemical-Structure.1637136.html (accessed 23:41, Mar 28, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.59 (Adapted Stein & Brown method) Melting Pt (deg C): 304.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-016 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 5.902 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -16.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1850 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1405 (months ) Biowin4 (Primary Survey Model) : 3.8791 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0242 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2163 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): 2.59E-011 Pa (1.94E-013 mm Hg) Log Koa (Koawin est ): 19.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+005 Octanol/air (Koa) model: 8.95E+006 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 = 66.4027 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.933 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 : 9.746E+004 Log Koc: 4.989 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 = 1.717 (BCF = 52.18) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 9.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+015 hours (5.31E+013 days) Half-Life from Model Lake : 1.39E+016 hours (5.793E+014 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 4.95e-005 3.87 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
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