ChemSpider 2D Image | Butyl 4-{[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate | C16H18BrN3O3

Butyl 4-{[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID2875641

More details:






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

4-{[(4-Bromo-1-méthyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(4-brom-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
butyl 4-(4-bromo-1-methyl-1H-pyrazole-3-amido)benzoate
BUTYL 4-(4-BROMO-1-METHYLPYRAZOLE-3-AMIDO)BENZOATE

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

MLS000548104 [DBID]
SMR000114769 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 442.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.2±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.03
ACD/KOC (pH 5.5): 1499.82
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.76
ACD/KOC (pH 7.4): 1497.74
Polar Surface Area: 73 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 265.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.12  (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):  0.5282
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9489
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4360
 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  ): 15.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1.99E+003 
   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 =  29.3758 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.369 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    :  168
      Log Koc:  2.225 

 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 = 2.803 (BCF = 635.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+010  hours   (4.446E+008 days)
    Half-Life from Model Lake : 1.164E+011  hours   (4.85E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.59e-005       8.74         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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