ChemSpider 2D Image | 3,4,5-trimethylpyrazole | C6H10N2

3,4,5-trimethylpyrazole

  • Molecular FormulaC6H10N2
  • Average mass110.157 Da
  • Monoisotopic mass110.084396 Da
  • ChemSpider ID122146

More details:

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

1H-Pyrazole, 3,4,5-trimethyl- [ACD/Index Name]
3,4,5-Trimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
3,4,5-Trimethyl-1H-pyrazole [ACD/IUPAC Name]
3,4,5-Triméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
3,4,5-trimethylpyrazole
5519-42-6 [RN]
[5519-42-6] [RN]
3,4,5-TRIMETHYL PYRAZOLE
3,4,5-trimethyl-1H-pyrazole (en)
F3379-0319
More...

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

MFCD00040246 [DBID]
U620SU1FNR [DBID]
UNII:U620SU1FNR [DBID]
UNII-U620SU1FNR [DBID]
ZINC02168425 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 240.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 107.2±11.7 °C
Index of Refraction: 1.518
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 148.00
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.18
ACD/KOC (pH 7.4): 183.01
Polar Surface Area: 29 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 109.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0404  (Modified Grain method)
    Subcooled liquid VP: 0.0586 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):  3836
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5761.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -3.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.5664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2792
 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):  7.81 Pa (0.0586 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-007 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4080 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.05
      Log Koc:  1.634 

 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 = 0.609 (BCF = 4.068)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        125  hours   (5.207 days)
    Half-Life from Model Lake :       1451  hours   (60.47 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            7.05         1000       
   Water     37.5            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 688 hr

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