ChemSpider 2D Image | 1-Tert-Butyl-3,5-Dimethyl-1H-Pyrazole-4-Carbaldehyde | C10H16N2O

1-Tert-Butyl-3,5-Dimethyl-1H-Pyrazole-4-Carbaldehyde

  • Molecular FormulaC10H16N2O
  • Average mass180.247 Da
  • Monoisotopic mass180.126266 Da
  • ChemSpider ID2057231

More details:

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

1-(1,1-Dimethylethyl)-3,5-dimethyl-1H-pyrazole-4-carboxaldehyde
1-(TERT-BUTYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE
1H-Pyrazole-4-carboxaldehyde, 1-(1,1-dimethylethyl)-3,5-dimethyl- [ACD/Index Name]
1-Tert-Butyl-3,5-Dimethyl-1H-Pyrazole-4-Carbaldehyde
3,5-Dimethyl-1-(2-methyl-2-propanyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-(2-methyl-2-propanyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3,5-Diméthyl-1-(2-méthyl-2-propanyl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
647824-51-9 [RN]
[647824-51-9] [RN]
1-(tert-Butyl)-3,5-dimethyl-1H-pyrazole-4-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00120293 [DBID]
ZINC00159400 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50480
      36/37/38 Alfa Aesar H50480
      H315-H319-H335 Alfa Aesar H50480
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50480
      Warning Alfa Aesar H50480
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50480

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 119.0±25.9 °C
Index of Refraction: 1.511
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.89
ACD/KOC (pH 5.5): 347.49
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.90
ACD/KOC (pH 7.4): 347.51
Polar Surface Area: 35 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 31.2±7.0 dyne/cm
Molar Volume: 178.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00383  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  232.1
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.914E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -4.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8718
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7391
   Biowin6 (MITI Non-Linear Model):   0.7572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3578
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 7.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  6.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6518 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.23
      Log Koc:  1.582 

 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 = 1.441 (BCF = 27.58)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1408  hours   (58.65 days)
    Half-Life from Model Lake : 1.547E+004  hours   (644.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.212           4.79         1000       
   Water     20.6            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


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