ChemSpider 2D Image | Methyl 2-({[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetoxy]acetyl}amino)benzoate | C17H18N4O7

Methyl 2-({[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetoxy]acetyl}amino)benzoate

  • Molecular FormulaC17H18N4O7
  • Average mass390.347 Da
  • Monoisotopic mass390.117554 Da
  • ChemSpider ID4036062

More details:

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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, 2-[[2-(methoxycarbonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-({2-[2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétoxy]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-({[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetoxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetoxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 563.84
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.95
ACD/KOC (pH 7.4): 563.82
Polar Surface Area: 145 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 276.9±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  11.54
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  850.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.237E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -15.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7550
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 18.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  4.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8891 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.48
      Log Koc:  1.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.379E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.912  days   
  Kb Half-Life at pH 7:     149.124  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.188 (BCF = 15.4)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+014  hours   (1.401E+013 days)
    Half-Life from Model Lake : 3.668E+015  hours   (1.528E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.62e-008       6.13         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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