ChemSpider 2D Image | 1-Carboxamido-3,5-dimethylpyrazole | C6H9N3O

1-Carboxamido-3,5-dimethylpyrazole

  • Molecular FormulaC6H9N3O
  • Average mass139.155 Da
  • Monoisotopic mass139.074554 Da
  • ChemSpider ID63464

More details:

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

1-Carboxamido-3,5-dimethylpyrazole
1H-Pyrazole-1-carboxamide, 3,5-dimethyl- [ACD/Index Name]
3,5-Dimethyl-1H-pyrazol-1-carboxamid [German] [ACD/IUPAC Name]
3,5-Dimethyl-1H-pyrazole-1-carboxamide [ACD/IUPAC Name]
3,5-Diméthyl-1H-pyrazole-1-carboxamide [French] [ACD/IUPAC Name]
3,5-dimethylpyrazole-N-carboxamide
934-48-5 [RN]
(3S)-3-Pyrrolidinecarboxamide [ACD/IUPAC Name]
(S)-Pyrrolidine-3-carboxamide
[934-48-5] [RN]
More...

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

AI3-60307 [DBID]
NCIOpen2_000328 [DBID]
NSC51106 [DBID]
NSC56168 [DBID]
NSC70738 [DBID]
ZINC00159537 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 296.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.3±28.2 °C
Index of Refraction: 1.600
Molar Refractivity: 37.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.32
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.32
Polar Surface Area: 61 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 108.3±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000893 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):  2.872e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6173e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7906
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3893
   Biowin6 (MITI Non-Linear Model):   0.3193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  0.119 Pa (0.000893 mm Hg)
  Log Koa (Koawin est  ): 8.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  4.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000909 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.00372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+006  hours   (6.297E+004 days)
    Half-Life from Model Lake : 1.649E+007  hours   (6.87E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00586         1.27         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 966 hr

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