- Charge
- Double-bond stereo
(4E)-N-Cyclohexyl-N-ethyl-2-(4-methoxyphenyl)-4H-chromen-4-iminium
CC/[N+](=c\1/cc(oc2c1cccc2)c3ccc(cc3)OC)/C4CCCCC4
InChI=1S/C24H28NO2/c1-3-25(19-9-5-4-6-10-19)22-17-24(18-13-15-20(26-2)16-14-18)27-23-12-8-7-11-21(22)23/h7-8,11-17,19H,3-6,9-10H2,1-2H3/q+1/b25-22+
DNNVBOIROIXFSB-YYDJUVGSSA-N
CSID:1323462, http://www.chemspider.com/Chemical-Structure.1323462.html (accessed 17:46, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.36 (Adapted Stein & Brown method) Melting Pt (deg C): 264.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-014 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 60.38 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.481E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8388 Biowin2 (Non-Linear Model) : 0.9136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2819 (weeks-months) Biowin4 (Primary Survey Model) : 3.4790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2482 Biowin6 (MITI Non-Linear Model): 0.0739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7763 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): 5.27E-009 Pa (3.95E-011 mm Hg) Log Koa (Koawin est ): 13.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 570 Octanol/air (Koa) model: 19.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.9589 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 2.553E+006 Log Koc: 6.407 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 = 0.500 (BCF = 3.162) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 5.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.902E+010 hours (7.926E+008 days) Half-Life from Model Lake : 2.075E+011 hours (8.647E+009 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0145 0.933 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.28e+003 hr
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