N,N-Dimethyl-4-(14-phenyl-14H-benzo[5,6]chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)aniline
CN(C)c1ccc(cc1)c2nc3c4c(ncn3n2)Oc5ccc6ccccc6c5C4c7ccccc7
InChI=1S/C30H23N5O/c1-34(2)22-15-12-21(13-16-22)28-32-29-27-25(20-9-4-3-5-10-20)26-23-11-7-6-8-19(23)14-17-24(26)36-30(27)31-18-35(29)33-28/h3-18,25H,1-2H3
YOVYTDIGOMDCKH-UHFFFAOYSA-N
CSID:3509662, http://www.chemspider.com/Chemical-Structure.3509662.html (accessed 09:00, Mar 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.53 (Adapted Stein & Brown method) Melting Pt (deg C): 285.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-015 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.0001658 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -12.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6334 Biowin2 (Non-Linear Model) : 0.2214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7958 (months ) Biowin4 (Primary Survey Model) : 2.8958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4518 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6100 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): 3.2E-010 Pa (2.4E-012 mm Hg) Log Koa (Koawin est ): 19.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+003 Octanol/air (Koa) model: 1.02E+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 = 265.4365 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.013 Min 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 : 1.067E+008 Log Koc: 8.028 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 = 4.457 (BCF = 2.865e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 2.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.301E+011 hours (1.792E+010 days) Half-Life from Model Lake : 4.692E+012 hours (1.955E+011 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.00338 0.967 1000 Water 1.54 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 58.6 1.3e+004 0 Persistence Time: 5.37e+003 hr
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