ChemSpider 2D Image | Methyl 4-[(3,4-dinitro-1H-pyrazol-1-yl)methyl]benzoate | C12H10N4O6

Methyl 4-[(3,4-dinitro-1H-pyrazol-1-yl)methyl]benzoate

  • Molecular FormulaC12H10N4O6
  • Average mass306.231 Da
  • Monoisotopic mass306.060028 Da
  • ChemSpider ID2949664

More details:

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

4-[(3,4-Dinitro-1H-pyrazol-1-yl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dinitro-1H-pyrazol-1-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(3,4-dinitro-1H-pyrazol-1-yl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(3,4-dinitro-1H-pyrazol-1-yl)methyl]benzoat [German] [ACD/IUPAC Name]
313062-84-9 [RN]
4-(3,4-Dinitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
methyl 4-({3,4-dinitro-1H-pyrazol-1-yl}methyl)benzoate
methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate
methyl 4-[(3,4-dinitropyrazolyl)methyl]benzoate
MFCD01858042

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

AK-968/41170350 [DBID]
ZINC04294271 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 540.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 280.9±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.78
    ACD/KOC (pH 5.5): 227.54
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.78
    ACD/KOC (pH 7.4): 227.54
    Polar Surface Area: 136 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 68.9±7.0 dyne/cm
    Molar Volume: 197.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.14E-007 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):  137.7
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.823E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1659
   Biowin2 (Non-Linear Model)     :   0.0930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2446
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0157
 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):  0.000122 Pa (9.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1013 E-12 cm3/molecule-sec
      Half-Life =     3.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  422.2
      Log Koc:  2.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     310.086  days   
  Kb Half-Life at pH 7:       8.490  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.674 (BCF = 4.72)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+009  hours   (6.691E+007 days)
    Half-Life from Model Lake : 1.752E+010  hours   (7.3E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.46e-005       82.8         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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