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Search term: MF = 'C_{11}H_{9}BrN_{2}O_{2}'
ChemSpider 2D Image | Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate | C11H9BrN2O2

Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

  • Molecular FormulaC11H9BrN2O2
  • Average mass281.105 Da
  • Monoisotopic mass279.984741 Da
  • ChemSpider ID2490498

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(4-bromophenyl)-, methyl ester [ACD/Index Name]
3-(4-Bromophényl)-1H-pyrazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester
78842-74-7 [RN]
Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(4-bromphenyl)-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD07329866 [MDL number]
1150163-77-1 [RN]
5-(4-BROMO-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
95%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000085371 [DBID]
SMR000020108 [DBID]
ZINC02503035 [DBID]
ZINC05068141 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 465.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.5±25.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 111.22
    ACD/KOC (pH 5.5): 1014.50
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.82
    ACD/KOC (pH 7.4): 1010.91
    Polar Surface Area: 55 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 180.3±3.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-007  (Modified Grain method)
    Subcooled liquid VP: 7.13E-006 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):  105.3
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.8051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.2648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4512
 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):  0.000951 Pa (7.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3801 E-12 cm3/molecule-sec
      Half-Life =     0.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.8
      Log Koc:  2.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.262 (BCF = 18.27)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+006  hours   (5.618E+004 days)
    Half-Life from Model Lake : 1.471E+007  hours   (6.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00671         22.6         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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