Try beta.chemspider
4,4'-(1,1-Cyclohexanediyl)bis(2-methoxyaniline)
COc1cc(ccc1N)C2(CCCCC2)c3ccc(c(c3)OC)N
InChI=1S/C20H26N2O2/c1-23-18-12-14(6-8-16(18)21)20(10-4-3-5-11-20)15-7-9-17(22)19(13-15)24-2/h6-9,12-13H,3-5,10-11,21-22H2,1-2H3
FDEGVVJIAUSFKX-UHFFFAOYSA-N
CSID:72627, http://www.chemspider.com/Chemical-Structure.72627.html (accessed 11:59, Apr 24, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.77 (Adapted Stein & Brown method) Melting Pt (deg C): 199.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-009 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 1.853 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.729E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -10.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2045 Biowin2 (Non-Linear Model) : 0.0649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8795 (months ) Biowin4 (Primary Survey Model) : 3.1608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0324 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0295 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): 1.88E-005 Pa (1.41E-007 mm Hg) Log Koa (Koawin est ): 15.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.16 Octanol/air (Koa) model: 308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.852 Mackay model : 0.927 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7244 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.364E+004 Log Koc: 4.729 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 = 2.605 (BCF = 402.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 3.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.776E+009 hours (1.157E+008 days) Half-Life from Model Lake : 3.029E+010 hours (1.262E+009 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 1.61e-005 1.23 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3e+003 hr
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