Try beta.chemspider
4,4',4''-[Benzene-1,3,5-triyltris(oxy)]trianiline
c1cc(ccc1N)Oc2cc(cc(c2)Oc3ccc(cc3)N)Oc4ccc(cc4)N
InChI=1S/C24H21N3O3/c25-16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(26)4-10-20)15-24(14-22)30-21-11-5-18(27)6-12-21/h1-15H,25-27H2
PAPDRIKTCIYHFI-UHFFFAOYSA-N
CSID:13580408, http://www.chemspider.com/Chemical-Structure.13580408.html (accessed 00:59, Jul 6, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.83 (Adapted Stein & Brown method) Melting Pt (deg C): 260.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-013 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 0.07388 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-018 atm-m3/mole Group Method: 5.23E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.174E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -15.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2519 Biowin2 (Non-Linear Model) : 0.1625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7372 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1776 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2403 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8948 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): 8.29E-009 Pa (6.22E-011 mm Hg) Log Koa (Koawin est ): 21.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 362 Octanol/air (Koa) model: 6.19E+008 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 = 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.932E+006 Log Koc: 6.286 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 = 3.466 (BCF = 2927) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 5.23E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.237E+013 hours (9.322E+011 days) Half-Life from Model Lake : 2.441E+014 hours (1.017E+013 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 1.69e-006 1.28 1000 Water 2.14 4.32e+003 1000 Soil 73.1 8.64e+003 1000 Sediment 24.7 3.89e+004 0 Persistence Time: 1.08e+004 hr
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