Try beta.chemspider
N,N'-Bis(2,4-dimethoxyphenyl)terephthalamide
COc1ccc(c(c1)OC)NC(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3OC)OC
InChI=1S/C24H24N2O6/c1-29-17-9-11-19(21(13-17)31-3)25-23(27)15-5-7-16(8-6-15)24(28)26-20-12-10-18(30-2)14-22(20)32-4/h5-14H,1-4H3,(H,25,27)(H,26,28)
HHUPCROBDPVFIF-UHFFFAOYSA-N
CSID:271103, http://www.chemspider.com/Chemical-Structure.271103.html (accessed 10:36, Jul 9, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.09 (Adapted Stein & Brown method) Melting Pt (deg C): 289.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) Subcooled liquid VP: 1.42E-012 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): 10.84 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.689E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -15.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4877 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8937 (months ) Biowin4 (Primary Survey Model) : 3.9374 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5317 Biowin6 (MITI Non-Linear Model): 0.1502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8602 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): 1.89E-010 Pa (1.42E-012 mm Hg) Log Koa (Koawin est ): 18.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+004 Octanol/air (Koa) model: 4.45E+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 = 203.3184 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 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 : 2.465E+004 Log Koc: 4.392 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 = 1.305 (BCF = 20.17) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 5.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.274E+014 hours (9.473E+012 days) Half-Life from Model Lake : 2.48E+015 hours (1.033E+014 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 3.96e-005 1.26 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight