Try beta.chemspider
- Double-bond stereo
(4E)-N,6-Bis(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
CCOc1ccc(cc1)c2c/c(=N\c3ccc(cc3)OCC)/c4c(oc(c4c(c2)OC)C)C
InChI=1S/C28H29NO4/c1-6-31-23-12-8-20(9-13-23)21-16-25(29-22-10-14-24(15-11-22)32-7-2)27-18(3)33-19(4)28(27)26(17-21)30-5/h8-17H,6-7H2,1-5H3/b29-25+
RGLNKSHJLWAABL-XLVZBRSZSA-N
CSID:1391388, http://www.chemspider.com/Chemical-Structure.1391388.html (accessed 07:23, Apr 25, 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) = 8.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.33 (Adapted Stein & Brown method) Melting Pt (deg C): 228.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-011 (Modified Grain method) Subcooled liquid VP: 3.9E-009 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): 0.0002364 log Kow used: 8.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.345E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.01 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5622 Biowin2 (Non-Linear Model) : 0.2557 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9444 (months ) Biowin4 (Primary Survey Model) : 3.2152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0456 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9059 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): 5.2E-007 Pa (3.9E-009 mm Hg) Log Koa (Koawin est ): 15.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77 Octanol/air (Koa) model: 597 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 551.4484 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.965 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.96E+006 Log Koc: 6.598 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 = 3.427 (BCF = 2671) log Kow used: 8.01 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+006 hours (4.988E+004 days) Half-Life from Model Lake : 1.306E+007 hours (5.442E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00044 0.0428 1000 Water 1.41 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.67e+003 hr
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