ChemSpider 2D Image | Butyl 4-{[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate | C16H18N4O5

Butyl 4-{[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate

  • Molecular FormulaC16H18N4O5
  • Average mass346.338 Da
  • Monoisotopic mass346.127716 Da
  • ChemSpider ID1382980

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

4-{[(1-Méthyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(1-methyl-4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(2-Methyl-4-nitro-2H-pyrazole-3-carbonyl)-amino]-benzoic acid butyl ester
491830-70-7 [RN]
BUTYL 4-(1-METHYL-4-NITRO-1H-PYRAZOLE-5-AMIDO)BENZOATE
butyl 4-(1-methyl-4-nitro-1H-pyrazole-5-carboxamido)benzoate
BUTYL 4-(2-METHYL-4-NITROPYRAZOLE-3-AMIDO)BENZOATE
butyl 4-[({4-nitro-1-methyl-1H-pyrazol-5-yl}carbonyl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15611820 [DBID]
ZINC02091463 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±27.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.90
    ACD/KOC (pH 5.5): 521.57
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.89
    ACD/KOC (pH 7.4): 521.45
    Polar Surface Area: 119 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 258.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.97E-009 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):  2.849
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7704
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1547
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6501
 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):  7.96E-007 Pa (5.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5846 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.1
      Log Koc:  2.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.977 (BCF = 94.91)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+012  hours   (4.283E+010 days)
    Half-Life from Model Lake : 1.121E+013  hours   (4.672E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.74e-006       22.2         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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