Try beta.chemspider
N,N'-[1,4-Phenylenebis(methylene)]dianiline
c1ccc(cc1)NCc2ccc(cc2)CNc3ccccc3
InChI=1S/C20H20N2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h1-14,21-22H,15-16H2
DXWQPWMYKQYRDS-UHFFFAOYSA-N
CSID:527960, http://www.chemspider.com/Chemical-Structure.527960.html (accessed 23:24, Jun 15, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.39 (Adapted Stein & Brown method) Melting Pt (deg C): 159.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 2.5E-006 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): 4.801 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.378E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3989 Biowin2 (Non-Linear Model) : 0.2138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3360 (weeks-months) Biowin4 (Primary Survey Model) : 3.2247 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4576 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6339 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): 0.000333 Pa (2.5E-006 mm Hg) Log Koa (Koawin est ): 13.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.009 Octanol/air (Koa) model: 3.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.419 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5911 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.182 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.473E+005 Log Koc: 5.393 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 = 2.433 (BCF = 271.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.712E+007 hours (1.963E+006 days) Half-Life from Model Lake : 5.141E+008 hours (2.142E+007 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000212 2.36 1000 Water 10.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.02 8.1e+003 0 Persistence Time: 1.9e+003 hr
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