Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
COc1ccc(cc1OC)c2nc3c4c(c(oc4ncn3n2)c5ccccc5)c6ccccc6
InChI=1S/C27H20N4O3/c1-32-20-14-13-19(15-21(20)33-2)25-29-26-23-22(17-9-5-3-6-10-17)24(18-11-7-4-8-12-18)34-27(23)28-16-31(26)30-25/h3-16H,1-2H3
BLSNJWHIIVSBRM-UHFFFAOYSA-N
CSID:947253, http://www.chemspider.com/Chemical-Structure.947253.html (accessed 06:36, Jun 17, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.13 (Adapted Stein & Brown method) Melting Pt (deg C): 282.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-015 (Modified Grain method) Subcooled liquid VP: 3.55E-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): 0.00291 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -13.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0540 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1359 (months ) Biowin4 (Primary Survey Model) : 3.3647 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1158 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1333 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): 4.73E-010 Pa (3.55E-012 mm Hg) Log Koa (Koawin est ): 19.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E+003 Octanol/air (Koa) model: 2.57E+006 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 = 51.1182 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.511 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 : 1.928E+007 Log Koc: 7.285 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 = 3.456 (BCF = 2855) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 5.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.112E+012 hours (8.801E+010 days) Half-Life from Model Lake : 2.304E+013 hours (9.601E+011 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.000978 5.02 1000 Water 4.49 1.44e+003 1000 Soil 63.9 2.88e+003 1000 Sediment 31.7 1.3e+004 0 Persistence Time: 4.08e+003 hr
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