ChemSpider 2D Image | 1-Acetyl-1,2,4-triazole | C4H5N3O

1-Acetyl-1,2,4-triazole

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID25518

More details:






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

1-(1H-1,2,4-Triazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-1,2,4-Triazol-1-yl)ethanone [ACD/IUPAC Name]
1-(1H-1,2,4-Triazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-[1,2,4]Triazol-1-ylethanone
1-Acetyl-1,2,4-triazole
1-ACETYL-1H-1,2,4-TRIAZOLE
1H-1,2,4-triazole, 1-acetyl-
Ethanone, 1-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
Pyrazine, (chloromethyl)-
1-(1,2,4-triazol-1-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44800]
    • Safety:

      20/21/22 Novochemy [NC-44800]
      20/21/36/37/39 Novochemy [NC-44800]
      GHS07; GHS09 Novochemy [NC-44800]
      H332; H403 Novochemy [NC-44800]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44800]
      TBC SynQuest 4H56-1-466
      Warning Novochemy [NC-44800]
      Xn Novochemy [NC-44800]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 241.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 99.9±22.6 °C
Index of Refraction: 1.605
Molar Refractivity: 29.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.25
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.90
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.90
Polar Surface Area: 48 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 84.7±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.422  (Modified Grain method)
    Subcooled liquid VP: 0.476 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):  2.517e+005
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.3960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 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):  63.5 Pa (0.476 mm Hg)
  Log Koa (Koawin est  ): 4.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-008 
       Octanol/air (Koa) model:  3.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-006 
       Mackay model           :  3.78E-006 
       Octanol/air (Koa) model:  2.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2020 E-12 cm3/molecule-sec
      Half-Life =    52.950 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.96
      Log Koc:  1.446 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      898.1  hours   (37.42 days)
    Half-Life from Model Lake :       9885  hours   (411.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.87            1.27e+003    1000       
   Water     43              360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 422 hr




                    

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