Try beta.chemspider
N-[(7-Benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methoxy]-1-(4-methylphenyl)ethanimine
Cc1ccc(cc1)C(=NOCc2nc3c4cnn(c4ncn3n2)Cc5ccccc5)C
InChI=1S/C23H21N7O/c1-16-8-10-19(11-9-16)17(2)28-31-14-21-26-23-20-12-25-29(13-18-6-4-3-5-7-18)22(20)24-15-30(23)27-21/h3-12,15H,13-14H2,1-2H3
AFSBQHXXXTXFRY-UHFFFAOYSA-N
CSID:2991017, http://www.chemspider.com/Chemical-Structure.2991017.html (accessed 14:19, Jun 16, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.40 (Adapted Stein & Brown method) Melting Pt (deg C): 248.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 3.03E-010 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): 0.06786 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.095E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7344 Biowin2 (Non-Linear Model) : 0.3875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2370 (months ) Biowin4 (Primary Survey Model) : 3.1904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4911 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4615 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): 4.04E-008 Pa (3.03E-010 mm Hg) Log Koa (Koawin est ): 17.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74.3 Octanol/air (Koa) model: 6.41E+004 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 = 30.9934 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.141 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 : 5.746E+006 Log Koc: 6.759 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 = 2.432 (BCF = 270.1) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+012 hours (4.499E+010 days) Half-Life from Model Lake : 1.178E+013 hours (4.908E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 2.49e-005 8.28 1000 Water 8.4 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.94e+003 hr
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