ChemSpider 2D Image | 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid | C13H13N3O4

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid

  • Molecular FormulaC13H13N3O4
  • Average mass275.260 Da
  • Monoisotopic mass275.090607 Da
  • ChemSpider ID4317597

More details:

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

2-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
512813-64-8 [RN]
Acide 2-[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
[512813-64-8] [RN]
2-((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)benzoic acid
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)benzoic acid
2-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoi
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03466731 [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: 481.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 245.2±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 71.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 4.16
    ACD/KOC (pH 5.5): 31.50
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.54
    Polar Surface Area: 101 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 198.6±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-016  (Modified Grain method)
    Subcooled liquid VP: 1.59E-013 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):  5546
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9022
   Biowin2 (Non-Linear Model)     :   0.9348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.1443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4686
 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):  2.12E-011 Pa (1.59E-013 mm Hg)
  Log Koa (Koawin est  ): 20.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  1.28E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5200 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.6
      Log Koc:  2.136 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.724E+018  hours   (2.385E+017 days)
    Half-Life from Model Lake : 6.245E+019  hours   (2.602E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.28e-008       6.49         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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