ChemSpider 2D Image | 3-tert-butyl-1H-pyrazole-4-carbaldehyde | C8H12N2O

3-tert-butyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID2411468

More details:






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

1H-Pyrazole-4-carboxaldehyde, 3-(1,1-dimethylethyl)- [ACD/Index Name]
3-(2-Methyl-2-propanyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3-tert-butyl-1H-pyrazole-4-carbaldehyde
[1001020-17-2]
1001020-17-2 [RN]
'1001020-17-2
3-(tert-butyl)-1H-pyrazole-4-carbaldehyde
3-tert.butyl-1H-pyrazol-4-carbaldehyde
More...

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

MFCD07186448 [DBID]
BAS 10156557 [DBID]
CCRIS 4693 [DBID]
ZINC04384454 [DBID]
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-03584]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03584]
      36/37/38 Novochemy [NC-03584]
      GHS07; GHS09 Novochemy [NC-03584]
      H332; H403 Novochemy [NC-03584]
      IRRITANT Matrix Scientific 019264
      P309+P311; P211; P242 Novochemy [NC-03584]
      R52/53 Novochemy [NC-03584]
      Warning Novochemy [NC-03584]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 142.6±31.0 °C
Index of Refraction: 1.543
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.54
ACD/KOC (pH 5.5): 212.68
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 212.71
Polar Surface Area: 46 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 139.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000751  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  2699
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7478
   Biowin6 (MITI Non-Linear Model):   0.8104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2903
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2858 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.99
      Log Koc:  1.146 

 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 = 0.598 (BCF = 3.96)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+004  hours   (1265 days)
    Half-Life from Model Lake : 3.312E+005  hours   (1.38E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.159           6.54         1000       
   Water     32.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 985 hr




                    

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