ChemSpider 2D Image | 1,5-Dimethylpyrazole | C5H8N2

1,5-Dimethylpyrazole

  • Molecular FormulaC5H8N2
  • Average mass96.130 Da
  • Monoisotopic mass96.068748 Da
  • ChemSpider ID120271

More details:






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

1,5-Dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1,5-Dimethyl-1H-pyrazole [ACD/IUPAC Name]
1,5-Diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1,5-Dimethylpyrazole
1H-Pyrazole, 1,5-dimethyl- [ACD/Index Name]
694-31-5 [RN]
Pyrazole, 1,5-dimethyl-
"1,5-DIMETHYLPYRAZOLE"|"1,5-DIMETHYL-1H-PYRAZOLE"
[694-31-5]
1,3-Dihydro-1,3-dimethyl-2H-benzimidazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01646129 [DBID]
CCRIS 4693 [DBID]
MFCD00036665 [DBID] [MDL number]
ZINC00967364 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 153.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 38.6±18.7 °C
Index of Refraction: 1.519
Molar Refractivity: 29.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 67.91
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 68.05
Polar Surface Area: 18 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 31.4±7.0 dyne/cm
Molar Volume: 97.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.242e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -2.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4845
   Biowin6 (MITI Non-Linear Model):   0.5787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1939
 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):  748 Pa (5.61 mm Hg)
  Log Koa (Koawin est  ): 3.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-009 
       Octanol/air (Koa) model:  9.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-007 
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  7.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2535 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.04
      Log Koc:  1.416 

 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 = 0.188 (BCF = 1.542)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.606  hours
    Half-Life from Model Lake :      165.2  hours   (6.883 days)

 Removal In Wastewater Treatment:
    Total removal:               6.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                4.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           2.72         1000       
   Water     45.4            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 253 hr




                    

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