Try beta.chemspider
2-(4-Methylphenyl)-14-phenyl-14H-benzo[7,8]chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1ccc(cc1)c2nc3c4c(ncn3n2)Oc5c6ccccc6ccc5C4c7ccccc7
InChI=1S/C29H20N4O/c1-18-11-13-21(14-12-18)27-31-28-25-24(20-8-3-2-4-9-20)23-16-15-19-7-5-6-10-22(19)26(23)34-29(25)30-17-33(28)32-27/h2-17,24H,1H3
IEROKQNEZOXHTN-UHFFFAOYSA-N
CSID:3643737, http://www.chemspider.com/Chemical-Structure.3643737.html (accessed 06:23, Jul 9, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.64 (Adapted Stein & Brown method) Melting Pt (deg C): 275.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-014 (Modified Grain method) Subcooled liquid VP: 9.67E-012 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): 0.0001223 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.057E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -11.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9072 Biowin2 (Non-Linear Model) : 0.8760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0399 (months ) Biowin4 (Primary Survey Model) : 3.1571 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2399 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7477 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): 1.29E-009 Pa (9.67E-012 mm Hg) Log Koa (Koawin est ): 18.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+003 Octanol/air (Koa) model: 3.44E+005 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 = 71.8213 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.787 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 : 3.711E+008 Log Koc: 8.569 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 = 4.718 (BCF = 5.222e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 2.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.994E+009 hours (2.498E+008 days) Half-Life from Model Lake : 6.539E+010 hours (2.725E+009 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0219 3.57 1000 Water 1.44 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 63.3 1.3e+004 0 Persistence Time: 5.07e+003 hr
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