ChemSpider 2D Image | 5-methyl-1-propylpyrazole-4-carbaldehyde | C8H12N2O

5-methyl-1-propylpyrazole-4-carbaldehyde

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID975647

More details:

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

1H-Pyrazole-4-carboxaldehyde, 5-methyl-1-propyl- [ACD/Index Name]
5-Methyl-1-propyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
5-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
5-Méthyl-1-propyl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
5-methyl-1-propylpyrazole-4-carbaldehyde
890652-02-5 [RN]
3-Methyl-1H-pyrazole-4-carbaldehyde
4-Formyl-5-methyl-1-propyl-1H-pyrazole
5-METHLY-1-PROPYL-1H-PYRAZOLE-4-CARBALDEHYDE
5-Methyl-1-propyl-1H-pyrazole-4-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02855988 [DBID]
BAS 03114799 [DBID]
CCRIS 4693 [DBID]
ZINC00895957 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 258.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 110.0±21.8 °C
    Index of Refraction: 1.529
    Molar Refractivity: 44.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.58
    ACD/KOC (pH 5.5): 134.13
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.59
    ACD/KOC (pH 7.4): 134.13
    Polar Surface Area: 35 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 36.3±7.0 dyne/cm
    Molar Volume: 143.7±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.025 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):  1942
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -4.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0144
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8197
   Biowin6 (MITI Non-Linear Model):   0.8986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4639
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33 Pa (0.025 mm Hg)
  Log Koa (Koawin est  ): 6.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  8.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8632 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.7
      Log Koc:  1.272 

 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 = 0.727 (BCF = 5.327)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1892  hours   (78.84 days)
    Half-Life from Model Lake : 2.074E+004  hours   (864.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.633           6.13         1000       
   Water     33              360          1000       
   Soil      66.2            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 420 hr

    Click to predict properties on the Chemicalize site


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