Try beta.chemspider
- Double-bond stereo
(1Z,2E)-N-(3-Nitrophenyl)-1-phenyl-2-(2-phenyl-4H-chromen-4-ylidene)ethanimine
c1ccc(cc1)C2=C/C(=C\C(=N\c3cccc(c3)[N+](=O)[O-])\c4ccccc4)/c5ccccc5O2
InChI=1S/C29H20N2O3/c32-31(33)25-15-9-14-24(20-25)30-27(21-10-3-1-4-11-21)18-23-19-29(22-12-5-2-6-13-22)34-28-17-8-7-16-26(23)28/h1-20H/b23-18+,30-27-
GJOYJUBLBLAKAJ-VHCOWQBHSA-N
CSID:1683654, http://www.chemspider.com/Chemical-Structure.1683654.html (accessed 07:54, Jul 6, 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) = 8.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.50 (Adapted Stein & Brown method) Melting Pt (deg C): 254.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-013 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 4.893e-005 log Kow used: 8.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4161e-005 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 : 2.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.235E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.80 (KowWin est) Log Kaw used: -8.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6190 Biowin2 (Non-Linear Model) : 0.5087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0332 (months ) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4423 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6284 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): 1.85E-008 Pa (1.39E-010 mm Hg) Log Koa (Koawin est ): 16.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 162 Octanol/air (Koa) model: 1.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.6134 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.869 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 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 : 1.63E+008 Log Koc: 8.212 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 = 2.339 (BCF = 218.2) log Kow used: 8.80 (estimated) Volatilization from Water: Henry LC: 2.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.141E+006 hours (2.559E+005 days) Half-Life from Model Lake : 6.699E+007 hours (2.791E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00046 0.0448 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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