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Search term: PQCYGOOWNHMIIA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate | C16H18BrN3O3

Isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID1103671

More details:

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

4-[[(4-bromo-2-ethyl-3-pyrazolyl)-oxomethyl]amino]benzoic acid propan-2-yl ester
4-{[(4-Bromo-1-éthyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Isopropyl-4-{[(4-brom-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(4-Bromo-2-ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
492426-45-6 [RN]
AC1LQ1U7
AGN-PC-0K3K1G
AK-968/41018365
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000535519 [DBID]
SMR000142954 [DBID]
ZINC01144597 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±27.3 °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: 2.89
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.06
    ACD/KOC (pH 5.5): 1172.04
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.05
    ACD/KOC (pH 7.4): 1171.95
    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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.6103
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.51 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]:  3.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8405
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2591
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5173 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.6
      Log Koc:  2.178 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.178E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.992  days   
  Kb Half-Life at pH 7:       5.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.746 (BCF = 557.7)
       log Kow used: 4.48 (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:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       2.41e-005       7.03         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.21            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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