3,3'-[1,3-Phenylenebis(oxy)]dianiline
c1cc(cc(c1)Oc2cccc(c2)Oc3cccc(c3)N)N
InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2
DKKYOQYISDAQER-UHFFFAOYSA-N
CSID:59720, http://www.chemspider.com/Chemical-Structure.59720.html (accessed 16:02, Apr 19, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.05 (Adapted Stein & Brown method) Melting Pt (deg C): 195.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-009 (Modified Grain method) Subcooled liquid VP: 2.2E-007 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): 3.06 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-013 atm-m3/mole Group Method: 2.45E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.475E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4047 Biowin2 (Non-Linear Model) : 0.3870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1670 (months ) Biowin4 (Primary Survey Model) : 3.3634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0161 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5087 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 15.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.748E+004 Log Koc: 4.243 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 = 2.589 (BCF = 388.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 2.45E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.086E+008 hours (1.702E+007 days) Half-Life from Model Lake : 4.457E+009 hours (1.857E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 6.93e-005 1.28 1000 Water 8.12 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.67 1.3e+004 0 Persistence Time: 2.99e+003 hr
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