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4-(9H-Fluoren-2-ylamino)-4-oxobutanoic acid
c1ccc-2c(c1)Cc3c2ccc(c3)NC(=O)CCC(=O)O
InChI=1S/C17H15NO3/c19-16(7-8-17(20)21)18-13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)15/h1-6,10H,7-9H2,(H,18,19)(H,20,21)
GTWRPNCMRGJTMD-UHFFFAOYSA-N
CSID:39317, http://www.chemspider.com/Chemical-Structure.39317.html (accessed 11:34, May 4, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.52 (Adapted Stein & Brown method) Melting Pt (deg C): 210.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-010 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 147.7 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 570.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.027E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -12.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9511 Biowin2 (Non-Linear Model) : 0.9491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8130 (weeks ) Biowin4 (Primary Survey Model) : 3.9643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2776 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2171 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): 5.04E-006 Pa (3.78E-008 mm Hg) Log Koa (Koawin est ): 14.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.595 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.6064 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1278 Log Koc: 3.107 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: 2.37 (estimated) Volatilization from Water: Henry LC: 8.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+011 hours (4.698E+009 days) Half-Life from Model Lake : 1.23E+012 hours (5.125E+010 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 5.34e-006 0.824 1000 Water 19.5 360 1000 Soil 80.4 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 744 hr
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