- Double-bond stereo
4-[(E)-(9H-Fluoren-9-ylidenehydrazono)methyl]benzoic acid
c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C(=O)O
InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
UDYNXPSETJWNEU-LPYMAVHISA-N
CSID:4508968, http://www.chemspider.com/Chemical-Structure.4508968.html (accessed 20:41, Dec 3, 2023)
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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.29 (Adapted Stein & Brown method) Melting Pt (deg C): 216.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-010 (Modified Grain method) Subcooled liquid VP: 1.6E-008 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): 0.001183 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0009321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.191E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7690 Biowin2 (Non-Linear Model) : 0.6893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5658 (weeks-months) Biowin4 (Primary Survey Model) : 3.3846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2071 Biowin6 (MITI Non-Linear Model): 0.0603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0104 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): 2.13E-006 Pa (1.6E-008 mm Hg) Log Koa (Koawin est ): 15.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41 Octanol/air (Koa) model: 1.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3002 E-12 cm3/molecule-sec Half-Life = 0.870 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.435 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.393E+005 Log Koc: 5.379 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 = 1.750 (BCF = 56.23) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.852E+007 hours (2.022E+006 days) Half-Life from Model Lake : 5.293E+008 hours (2.205E+007 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00586 20.9 1000 Water 1.96 900 1000 Soil 41.7 1.8e+003 1000 Sediment 56.3 8.1e+003 0 Persistence Time: 3.89e+003 hr
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