Try beta.chemspider
(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid
c1ccc(cc1)C(C(=O)O)N2C(=O)c3cccc4c3c(ccc4)C2=O
InChI=1S/C20H13NO4/c22-18-14-10-4-8-12-9-5-11-15(16(12)14)19(23)21(18)17(20(24)25)13-6-2-1-3-7-13/h1-11,17H,(H,24,25)
UPNIYDYJAMBWJR-UHFFFAOYSA-N
CSID:2153451, http://www.chemspider.com/Chemical-Structure.2153451.html (accessed 05:48, Jun 13, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.35 (Adapted Stein & Brown method) Melting Pt (deg C): 260.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-013 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 1.423 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.239E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -11.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.6783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8536 (weeks ) Biowin4 (Primary Survey Model) : 3.7602 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0118 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2244 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): 8.53E-009 Pa (6.4E-011 mm Hg) Log Koa (Koawin est ): 15.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 352 Octanol/air (Koa) model: 282 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 = 34.4110 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.730 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 599.3 Log Koc: 2.778 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: 3.09 (estimated) Volatilization from Water: Henry LC: 2.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.068E+010 hours (1.695E+009 days) Half-Life from Model Lake : 4.437E+011 hours (1.849E+010 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0111 7.46 1000 Water 16.8 360 1000 Soil 82.8 720 1000 Sediment 0.333 3.24e+003 0 Persistence Time: 768 hr
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