Try beta.chemspider
1-(3,4-Dichlorophenyl)-8-ethyl-3-phenyl-1H-pyrazolo[4,3-c]quinoline
CCc1ccc2c(c1)c3c(cn2)c(nn3c4ccc(c(c4)Cl)Cl)c5ccccc5
InChI=1S/C24H17Cl2N3/c1-2-15-8-11-22-18(12-15)24-19(14-27-22)23(16-6-4-3-5-7-16)28-29(24)17-9-10-20(25)21(26)13-17/h3-14H,2H2,1H3
GGWNKQJCGYGKMS-UHFFFAOYSA-N
CSID:20252110, http://www.chemspider.com/Chemical-Structure.20252110.html (accessed 00:14, Jul 6, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.89 (Adapted Stein & Brown method) Melting Pt (deg C): 249.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-013 (Modified Grain method) Subcooled liquid VP: 2.46E-010 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): 0.0001201 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.042E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3663 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8087 (months ) Biowin4 (Primary Survey Model) : 2.8499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4767 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0968 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): 3.28E-008 Pa (2.46E-010 mm Hg) Log Koa (Koawin est ): 19.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.5 Octanol/air (Koa) model: 1.01E+007 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 = 9.0610 E-12 cm3/molecule-sec Half-Life = 1.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.165 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 : 1.525E+007 Log Koc: 7.183 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 = 4.482 (BCF = 3.032e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+011 hours (4.844E+009 days) Half-Life from Model Lake : 1.268E+012 hours (5.285E+010 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000138 28.3 1000 Water 1.23 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.17e+003 hr
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