ChemSpider 2D Image | 3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde | C9H14N2O

3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC9H14N2O
  • Average mass166.220 Da
  • Monoisotopic mass166.110611 Da
  • ChemSpider ID4987194

More details:

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

142246-47-7 [RN]
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-propyl- [ACD/Index Name]
3,5-Dimethyl-1-propyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3,5-Diméthyl-1-propyl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
[142246-47-7] [RN]
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
MFCD07391243 [MDL number]

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

ASN 03395075 [DBID]
ZINC04186398 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 271.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.0±25.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 48.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.48
    ACD/KOC (pH 5.5): 224.01
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.48
    ACD/KOC (pH 7.4): 224.02
    Polar Surface Area: 35 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 34.0±7.0 dyne/cm
    Molar Volume: 159.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00414  (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):  571.6
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3306.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0624
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8112
   Biowin6 (MITI Non-Linear Model):   0.8769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1875
 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  ): 7.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  3.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6149 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.308 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    :  30.92
      Log Koc:  1.490 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1794  hours   (74.76 days)
    Half-Life from Model Lake : 1.968E+004  hours   (820.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.223           4.62         1000       
   Water     24.2            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 930 hr

    Click to predict properties on the Chemicalize site


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