Found 4468 results

Search term: MF = 'C_{16}H_{18}N_{6}O_{2}'
ChemSpider 2D Image | 4-[[3-(3,5-Dimethyl-pyrazol-1-yl)-[1,2,4]triazol-4-ylimino]methyl]-2-ethoxy-phenol | C16H18N6O2

4-[[3-(3,5-Dimethyl-pyrazol-1-yl)-[1,2,4]triazol-4-ylimino]methyl]-2-ethoxy-phenol

  • Molecular FormulaC16H18N6O2
  • Average mass326.353 Da
  • Monoisotopic mass326.149109 Da
  • ChemSpider ID17962761

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(E)-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl]imino}methyl]-2-ethoxyphenol [ACD/IUPAC Name]
4-[(E)-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl]imino}methyl]-2-ethoxyphenol [German] [ACD/IUPAC Name]
4-[(E)-{[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl]imino}méthyl]-2-éthoxyphénol [French] [ACD/IUPAC Name]
4-[[3-(3,5-Dimethyl-pyrazol-1-yl)-[1,2,4]triazol-4-ylimino]methyl]-2-ethoxy-phenol
Phenol, 4-[(E)-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl]imino]methyl]-2-ethoxy- [ACD/Index Name]
(E)-4-(((3-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
385383-07-3 [RN]
4-((E)-([3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-yl]imino)methyl)-2-ethoxyphenol
4-[(E)-[3-(3,5-DIMETHYLPYRAZOL-1-YL)-1,2,4-TRIAZOL-4-YL]IMINOMETHYL]-2-ETHOXYPHENOL
4-{(1E)-2-[3-(3,5-dimethylpyrazolyl)(1,2,4-triazol-4-yl)]-2-azavinyl}-2-ethoxyphenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 575.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 301.6±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 90.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.64
ACD/KOC (pH 5.5): 519.16
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 39.55
ACD/KOC (pH 7.4): 470.52
Polar Surface Area: 90 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 246.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-010  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  2603
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -15.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9492
   Biowin2 (Non-Linear Model)     :   0.9362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1464
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  9.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5254 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+005
      Log Koc:  5.172 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+014  hours   (1.657E+013 days)
    Half-Life from Model Lake : 4.338E+015  hours   (1.807E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.74e-009       1.23         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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