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Search term: MF = 'C_{16}H_{11}BrN_{2}O'
ChemSpider 2D Image | 3-(3-Bromophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde | C16H11BrN2O

3-(3-Bromophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID766103

More details:

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

1H-Pyrazole-4-carboxaldehyde, 3-(3-bromophenyl)-1-phenyl- [ACD/Index Name]
3-(3-Bromophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
3-(3-Bromo-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
3-(3-Bromophényl)-1-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3-(3-Bromphenyl)-1-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3-(3-BROMOPHENYL)-1-PHENYLPYRAZOLE-4-CARBALDEHYDE
371917-69-0 [RN]
MFCD02633840 [MDL number]

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

ZINC00446192 [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: 473.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±25.9 °C
Index of Refraction: 1.652
Molar Refractivity: 84.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1473.46
ACD/KOC (pH 5.5): 6449.04
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1473.46
ACD/KOC (pH 7.4): 6449.04
Polar Surface Area: 35 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 230.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.01E-007 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):  2.225
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8942
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3991
   Biowin6 (MITI Non-Linear Model):   0.1866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2225
 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):  9.35E-005 Pa (7.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  91.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8925 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4530
      Log Koc:  3.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.529 (BCF = 338.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+009  hours   (4.326E+007 days)
    Half-Life from Model Lake : 1.133E+010  hours   (4.719E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.86e-005       7.57         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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