- Double-bond stereo
2-{(E)-[6-(3,4-Dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}aniline
CCOc1cc(c/c(=N\c2ccccc2N)/c3c1c(oc3C)C)c4ccc(c(c4)OC)OC
InChI=1S/C27H28N2O4/c1-6-32-25-15-19(18-11-12-23(30-4)24(14-18)31-5)13-22(26-16(2)33-17(3)27(25)26)29-21-10-8-7-9-20(21)28/h7-15H,6,28H2,1-5H3/b29-22+
XCGXHBROELKGQD-QUPMIFSKSA-N
CSID:1181901, http://www.chemspider.com/Chemical-Structure.1181901.html (accessed 16:04, Mar 28, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.29 (Adapted Stein & Brown method) Melting Pt (deg C): 242.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-012 (Modified Grain method) Subcooled liquid VP: 6.24E-010 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): 0.01026 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.562E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -10.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3280 Biowin2 (Non-Linear Model) : 0.0479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8072 (months ) Biowin4 (Primary Survey Model) : 3.1054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1726 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1143 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): 8.32E-008 Pa (6.24E-010 mm Hg) Log Koa (Koawin est ): 17.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.1 Octanol/air (Koa) model: 2.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 546.1046 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.102 Min Ozone Reaction: OVERALL Ozone Rate Constant = 583.200012 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.830 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.056E+005 Log Koc: 5.782 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 = 3.985 (BCF = 9667) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 2.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.489E+009 hours (1.87E+008 days) Half-Life from Model Lake : 4.897E+010 hours (2.04E+009 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.000401 0.0429 1000 Water 2.65 1.44e+003 1000 Soil 39.2 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 4.15e+003 hr
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