ChemSpider 2D Image | 4-[(5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde | C12H11N3O4

4-[(5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde

  • Molecular FormulaC12H11N3O4
  • Average mass261.233 Da
  • Monoisotopic mass261.074951 Da
  • ChemSpider ID12559862

More details:

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

1006953-72-5 [RN]
4-[(5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyd [German] [ACD/IUPAC Name]
4-[(5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde [ACD/IUPAC Name]
4-[(5-Méthyl-3-nitro-1H-pyrazol-1-yl)méthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methoxy]- [ACD/Index Name]
4-((5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy)benzaldehyde
4-(5-Methyl-3-nitropyrazol-1-ylmethoxy)-benzaldehyde
4-(5-Methyl-3-nitro-pyrazol-1-ylmethoxy)-benzaldehyde
4-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzaldehyde
4-[(5-methyl-3-nitropyrazolyl)methoxy]benzaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 486.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±27.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 67.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.25
    ACD/KOC (pH 5.5): 196.79
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.25
    ACD/KOC (pH 7.4): 196.79
    Polar Surface Area: 90 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 192.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    Subcooled liquid VP: 8.92E-006 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):  63.71
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7893
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.1176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0997
 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):  0.00119 Pa (8.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0835 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0047 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.8
      Log Koc:  2.020 

 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 = 1.209 (BCF = 16.17)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+008  hours   (1.066E+007 days)
    Half-Life from Model Lake :  2.79E+009  hours   (1.163E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.43e-005       6.75         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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