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ChemSpider 2D Image | 2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine | C14H12N4O

2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine

  • Molecular FormulaC14H12N4O
  • Average mass252.271 Da
  • Monoisotopic mass252.101105 Da
  • ChemSpider ID801814

More details:






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

2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyridine
2-[5-(Phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
2-[5-(Phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
2-[5-(Phénoxyméthyl)-1H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
pyridine, 2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-
Pyridine, 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-(5-Phenoxymethyl-2H-[1,2,4]triazol-3-yl)-pyridine
620934-91-0 [RN]
AC1LJ7G5
AGN-PC-0JY1NJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00505387 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 513.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 181.6±22.0 °C
Index of Refraction: 1.635
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.53
ACD/KOC (pH 5.5): 466.10
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.32
ACD/KOC (pH 7.4): 451.04
Polar Surface Area: 64 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 197.4±3.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  983.3
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4310.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.8624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1416
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0071
 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):  9.36E-005 Pa (7.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9442 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.703E+004
      Log Koc:  4.987 

 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 = 0.534 (BCF = 3.42)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+009  hours   (5.286E+007 days)
    Half-Life from Model Lake : 1.384E+010  hours   (5.767E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.09e-005       9.19         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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