ChemSpider 2D Image | pyrazole, 1-ethyl-3,5-dimethyl- | C7H12N2

pyrazole, 1-ethyl-3,5-dimethyl-

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID492011

More details:






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

1-Ethyl-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-Ethyl-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
1-Éthyl-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-ethyl-3,5-dimethyl- [ACD/Index Name]
pyrazole, 1-ethyl-3,5-dimethyl-
[17629-26-4]
1-?ethyl-?3,?5-?dimethyl-1H-?Pyrazole
17629-26-4 [RN]
'17629-26-4
1-ethyl-3,5-dimethylpyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02601834 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 179.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 62.2±18.7 °C
Index of Refraction: 1.510
Molar Refractivity: 38.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.56
ACD/KOC (pH 5.5): 187.67
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.62
ACD/KOC (pH 7.4): 188.89
Polar Surface Area: 18 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 29.4±7.0 dyne/cm
Molar Volume: 129.3±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.668  (Modified Grain method)
    Subcooled liquid VP: 0.725 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):  1301
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3017.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.390E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7750  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4837
   Biowin6 (MITI Non-Linear Model):   0.5310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0565
 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):  96.7 Pa (0.725 mm Hg)
  Log Koa (Koawin est  ): 4.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-008 
       Octanol/air (Koa) model:  7.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  5.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3733 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.49
      Log Koc:  1.911 

 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 = 0.988 (BCF = 9.717)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.275  hours
    Half-Life from Model Lake :      161.9  hours   (6.746 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                5.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           1.27         1000       
   Water     28.9            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 334 hr




                    

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