ChemSpider 2D Image | 4-Ethyl-3,5-dimethyl-1H-pyrazole | C7H12N2

4-Ethyl-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID498075

More details:






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

1H-Pyrazole, 4-ethyl-3,5-dimethyl- [ACD/Index Name]
4-Ethyl-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
4-Ethyl-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
4-Éthyl-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
[7554-67-8]
4-ethyl-3,5-dimethyl-1H-pyrazole (en)
4-ethyl-3,5-dimethyl-1H-pyrazole|1H-pyrazole, 4-ethyl-3,5-dimethyl-
7554-67-8 [RN]
AC1LCAK8
AGN-PC-0JT3WS
More...

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

ZINC03848347 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 243.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 104.1±11.7 °C
Index of Refraction: 1.513
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.03
ACD/KOC (pH 5.5): 195.56
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.52
ACD/KOC (pH 7.4): 236.07
Polar Surface Area: 29 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 126.3±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    Subcooled liquid VP: 0.0236 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) =  1886.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -3.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.3658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1088
 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):  3.15 Pa (0.0236 mm Hg)
  Log Koa (Koawin est  ): 5.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-007 
       Octanol/air (Koa) model:  1.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-005 
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  1.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3733 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.18
      Log Koc:  1.920 

 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:  6.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      100.1  hours   (4.173 days)
    Half-Life from Model Lake :       1186  hours   (49.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.405           6.87         1000       
   Water     27.5            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 825 hr




                    

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