Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Amino-3-(9-oxo-9,10-dihydro-2-acridinyl)propanoic acid
O=C(O)[C@@H](N)Cc3cc2C(=O)c1c(cccc1)Nc2cc3
InChI=1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/t12-/m0/s1
NPALYBYZIAGBTE-LBPRGKRZSA-N
CSID:9725707, http://www.chemspider.com/Chemical-Structure.9725707.html (accessed 19:10, Jun 29, 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) = -1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.64 (Adapted Stein & Brown method) Melting Pt (deg C): 315.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 234.4 log Kow used: -1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.064E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.59 (KowWin est) Log Kaw used: -14.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6674 Biowin2 (Non-Linear Model) : 0.2631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7321 (weeks-months) Biowin4 (Primary Survey Model) : 3.6702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0021 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4252 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 13.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 4.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.3126 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117.9 Log Koc: 2.072 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: -1.59 (estimated) Volatilization from Water: Henry LC: 3.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.562E+013 hours (1.067E+012 days) Half-Life from Model Lake : 2.795E+014 hours (1.164E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.15e-006 1.07 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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