Try beta.chemspider
N,N'-1,4-Phenylenedi(2-furamide)
c1cc(oc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccco3
InChI=1S/C16H12N2O4/c19-15(13-3-1-9-21-13)17-11-5-7-12(8-6-11)18-16(20)14-4-2-10-22-14/h1-10H,(H,17,19)(H,18,20)
VYTSTYVCKSFCPZ-UHFFFAOYSA-N
CSID:491345, http://www.chemspider.com/Chemical-Structure.491345.html (accessed 23:32, Aug 8, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.18 (Adapted Stein & Brown method) Melting Pt (deg C): 226.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-011 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 502.3 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.499E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -10.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0268 Biowin2 (Non-Linear Model) : 0.9850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4360 (weeks-months) Biowin4 (Primary Survey Model) : 3.8311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1661 Biowin6 (MITI Non-Linear Model): 0.0450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2540 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): 6.25E-007 Pa (4.69E-009 mm Hg) Log Koa (Koawin est ): 12.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8 Octanol/air (Koa) model: 0.614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.3342 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1402 Log Koc: 3.147 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 = 0.571 (BCF = 3.725) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 4.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.306E+009 hours (9.609E+007 days) Half-Life from Model Lake : 2.516E+010 hours (1.048E+009 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.00134 3.19 1000 Water 30 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.25e+003 hr
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