ChemSpider 2D Image | 4-Ethyl-5-methyl-2-(2H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one | C7H10N6O

4-Ethyl-5-methyl-2-(2H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC7H10N6O
  • Average mass194.194 Da
  • Monoisotopic mass194.091614 Da
  • ChemSpider ID4465962

More details:






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

3H-Pyrazol-3-one, 4-ethyl-1,2-dihydro-5-methyl-2-(2H-tetrazol-5-yl)- [ACD/Index Name]
4-Ethyl-5-methyl-2-(2H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-2-(2H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Éthyl-5-méthyl-2-(2H-tétrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1-(1H-1,2,3,4-tetraazol-5-yl)-4-ethyl-3-methyl-3-pyrazolin-5-one
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one
4-Ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-pyrazol-3-one
GF4

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

A4087/0174220 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.3±24.0 °C
Index of Refraction: 1.590
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 141.3±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-008  (Modified Grain method)
    Subcooled liquid VP: 3.35E-006 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):  1.283e+004
       log Kow used: -0.88 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1883
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.47 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9741 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.1
      Log Koc:  2.493 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+010  hours   (4.755E+008 days)
    Half-Life from Model Lake : 1.245E+011  hours   (5.187E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.21e-006       1.64         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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