Try beta.chemspider
(2-Acetyl-1,2-dihydro-1-isoquinolinyl)acetic acid
CC(=O)N1C=Cc2ccccc2C1CC(=O)O
InChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
OVJMQMJXWCLLKF-UHFFFAOYSA-N
CSID:2051359, http://www.chemspider.com/Chemical-Structure.2051359.html (accessed 18:08, Apr 30, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.77 (Adapted Stein & Brown method) Melting Pt (deg C): 154.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-007 (Modified Grain method) Subcooled liquid VP: 9.42E-006 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): 3347 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9471.3 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 : 1.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -12.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9203 Biowin2 (Non-Linear Model) : 0.9552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9985 (weeks ) Biowin4 (Primary Survey Model) : 4.1051 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4173 Biowin6 (MITI Non-Linear Model): 0.2930 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0943 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): 0.00126 Pa (9.42E-006 mm Hg) Log Koa (Koawin est ): 13.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00239 Octanol/air (Koa) model: 5.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0794 Mackay model : 0.16 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4561 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.991 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.4 Log Koc: 2.115 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: 1.11 (estimated) Volatilization from Water: Henry LC: 1.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.819E+010 hours (2.425E+009 days) Half-Life from Model Lake : 6.348E+011 hours (2.645E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.74e-007 3.05 1000 Water 33.6 360 1000 Soil 66.3 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 617 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight