ChemSpider 2D Image | 5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furaldehyde | C11H11N3O4

5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furaldehyde

  • Molecular FormulaC11H11N3O4
  • Average mass249.223 Da
  • Monoisotopic mass249.074951 Da
  • ChemSpider ID3456197

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

2-Furancarboxaldehyde, 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furaldehyd [German] [ACD/IUPAC Name]
5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furaldehyde [ACD/IUPAC Name]
5-[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-2-furaldéhyde [French] [ACD/IUPAC Name]
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbaldehyde
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
512809-77-7 [RN]
2-carbaldehyde
5-((3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)furan-2-carbaldehyde
5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02505984 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.4±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 62.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.48
    ACD/KOC (pH 5.5): 235.82
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.48
    ACD/KOC (pH 7.4): 235.82
    Polar Surface Area: 94 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 175.6±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-005 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):  167.7
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  948.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -8.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7178
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2382
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1972
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.00929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2242 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.6
      Log Koc:  2.359 

 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 = 0.890 (BCF = 7.766)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+007  hours   (5.067E+005 days)
    Half-Life from Model Lake : 1.327E+008  hours   (5.528E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.000734        2.94         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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