Try beta.chemspider
N-[2-(2,4-Dichlorophenyl)-4-quinazolinyl]-N'-(2-naphthyl)-1,2-ethanediamine
Clc5ccc(c2nc1c(cccc1)c(n2)NCCNc4cc3ccccc3cc4)c(Cl)c5
InChI=1S/C26H20Cl2N4/c27-19-10-12-21(23(28)16-19)26-31-24-8-4-3-7-22(24)25(32-26)30-14-13-29-20-11-9-17-5-1-2-6-18(17)15-20/h1-12,15-16,29H,13-14H2,(H,30,31,32)
YJITXJJNGANURX-UHFFFAOYSA-N
CSID:8327198, http://www.chemspider.com/Chemical-Structure.8327198.html (accessed 22:51, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.54 (Adapted Stein & Brown method) Melting Pt (deg C): 271.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.0003733 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.003E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -14.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3035 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5009 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6375 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7437 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8081 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 20.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 2E+008 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 = 222.0574 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 5.519E+007 Log Koc: 7.742 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 = 4.198 (BCF = 1.576e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 6.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.829E+013 hours (7.622E+011 days) Half-Life from Model Lake : 1.996E+014 hours (8.315E+012 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 7.16e-006 1.16 1000 Water 0.883 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 42.6 3.89e+004 0 Persistence Time: 1.39e+004 hr
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