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3,4-Dihydro-2(1H)-isoquinolinyl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanone
CCn1c(c(cn1)[N+](=O)[O-])C(=O)N2CCc3ccccc3C2
InChI=1S/C15H16N4O3/c1-2-18-14(13(9-16-18)19(21)22)15(20)17-8-7-11-5-3-4-6-12(11)10-17/h3-6,9H,2,7-8,10H2,1H3
GQJXSTMMFQSOOM-UHFFFAOYSA-N
CSID:924598, http://www.chemspider.com/Chemical-Structure.924598.html (accessed 23:02, May 10, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.14 (Adapted Stein & Brown method) Melting Pt (deg C): 190.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-009 (Modified Grain method) Subcooled liquid VP: 4.11E-007 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): 41.43 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.173E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.3785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2369 (months ) Biowin4 (Primary Survey Model) : 3.4430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2430 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7257 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): 5.48E-005 Pa (4.11E-007 mm Hg) Log Koa (Koawin est ): 14.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0547 Octanol/air (Koa) model: 51.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.664 Mackay model : 0.814 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5600 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1666 Log Koc: 3.222 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 = 1.175 (BCF = 14.97) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.161E+010 hours (1.317E+009 days) Half-Life from Model Lake : 3.448E+011 hours (1.437E+010 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 7.09e-007 7.43 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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