ChemSpider 2D Image | Ethyl {4-[(2-bromobenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetate | C16H18BrN3O3

Ethyl {4-[(2-bromobenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetate

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID2264275

More details:






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

{4-[(2-Bromobenzoyl)amino]-3,5-diméthyl-1H-pyrazol-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 4-[(2-bromobenzoyl)amino]-3,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl {4-[(2-bromobenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetate [ACD/IUPAC Name]
Ethyl-{4-[(2-brombenzoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetat [German] [ACD/IUPAC Name]

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

ZINC04868062 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 419.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.7±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.79
ACD/KOC (pH 5.5): 634.86
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.83
ACD/KOC (pH 7.4): 635.28
Polar Surface Area: 73 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 264.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-008 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):  5.819
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1592  (months      )
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7128
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3421 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.7
      Log Koc:  2.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.863 (BCF = 73.01)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.167E+010  hours   (1.736E+009 days)
    Half-Life from Model Lake : 4.545E+011  hours   (1.894E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       6.6e-006        6.53         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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