Try beta.chemspider
- Double-bond stereo
5,7-Dimethyl-6-[(2E)-3-phenyl-2-propen-1-yl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Cc1c(c(n2c(n1)nc(n2)N)C)C/C=C/c3ccccc3
InChI=1S/C16H17N5/c1-11-14(10-6-9-13-7-4-3-5-8-13)12(2)21-16(18-11)19-15(17)20-21/h3-9H,10H2,1-2H3,(H2,17,20)/b9-6+
UANGGBODASIPBX-RMKNXTFCSA-N
CSID:1219481, http://www.chemspider.com/Chemical-Structure.1219481.html (accessed 18:55, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.67 (Adapted Stein & Brown method) Melting Pt (deg C): 187.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method) Subcooled liquid VP: 6.29E-007 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): 3.282 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1321.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.422E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -11.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6729 Biowin2 (Non-Linear Model) : 0.6605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2444 (months ) Biowin4 (Primary Survey Model) : 3.1356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1959 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7131 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): 8.39E-005 Pa (6.29E-007 mm Hg) Log Koa (Koawin est ): 15.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0358 Octanol/air (Koa) model: 1.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.564 Mackay model : 0.741 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.3945 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.9945 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.142 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.133E+005 Log Koc: 5.054 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 = 2.629 (BCF = 425.8) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.232E+009 hours (3.847E+008 days) Half-Life from Model Lake : 1.007E+011 hours (4.196E+009 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 1.32e-006 1.46 1000 Water 8.03 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.02e+003 hr
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