Try beta.chemspider
1-(4-Chlorophenyl)-3-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinoline
Cc1ccc(cc1)c2c3cnc4ccccc4c3n(n2)c5ccc(cc5)Cl
InChI=1S/C23H16ClN3/c1-15-6-8-16(9-7-15)22-20-14-25-21-5-3-2-4-19(21)23(20)27(26-22)18-12-10-17(24)11-13-18/h2-14H,1H3
RLDBRQWIWNGJIH-UHFFFAOYSA-N
CSID:20252167, http://www.chemspider.com/Chemical-Structure.20252167.html (accessed 21:58, Jul 28, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.59 (Adapted Stein & Brown method) Melting Pt (deg C): 235.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-012 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.002232 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.736E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4437 Biowin2 (Non-Linear Model) : 0.0246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1004 (months ) Biowin4 (Primary Survey Model) : 3.0803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2337 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1786 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): 1.99E-007 Pa (1.49E-009 mm Hg) Log Koa (Koawin est ): 18.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.1 Octanol/air (Koa) model: 7.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7519 E-12 cm3/molecule-sec Half-Life = 1.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.666 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 : 4.774E+006 Log Koc: 6.679 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 = 4.000 (BCF = 1e+004) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.072E+011 hours (4.468E+009 days) Half-Life from Model Lake : 1.17E+012 hours (4.874E+010 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 2.48e-005 29.3 1000 Water 2.17 1.44e+003 1000 Soil 48.9 2.88e+003 1000 Sediment 49 1.3e+004 0 Persistence Time: 5.38e+003 hr
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