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7-Benzyl-8,9-dimethyl-2-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
n3c1c(c(c(n1Cc2ccccc2)C)C)c4nc(nn4c3)c5ccccc5
InChI=1S/C22H19N5/c1-15-16(2)26(13-17-9-5-3-6-10-17)21-19(15)22-24-20(25-27(22)14-23-21)18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3
ATNDQZOXLOTEJC-UHFFFAOYSA-N
CSID:6338730, http://www.chemspider.com/Chemical-Structure.6338730.html (accessed 14:30, May 21, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.15 (Adapted Stein & Brown method) Melting Pt (deg C): 229.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3.3E-009 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): 0.02065 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.729E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -11.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9448 Biowin2 (Non-Linear Model) : 0.9395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3125 (weeks-months) Biowin4 (Primary Survey Model) : 3.2105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2217 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5282 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): 4.4E-007 Pa (3.3E-009 mm Hg) Log Koa (Koawin est ): 16.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82 Octanol/air (Koa) model: 7.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1772 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.874E+006 Log Koc: 6.688 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 = 3.219 (BCF = 1656) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.09E+010 hours (4.541E+008 days) Half-Life from Model Lake : 1.189E+011 hours (4.954E+009 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.000242 7.1 1000 Water 7.69 900 1000 Soil 71 1.8e+003 1000 Sediment 21.3 8.1e+003 0 Persistence Time: 2.31e+003 hr
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