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Search term: MF = 'C_{14}H_{15}BrN_{2}O_{2}'
ChemSpider 2D Image | 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methoxybenzaldehyde | C14H15BrN2O2

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methoxybenzaldehyde

  • Molecular FormulaC14H15BrN2O2
  • Average mass323.185 Da
  • Monoisotopic mass322.031677 Da
  • ChemSpider ID513677

More details:

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

4-[(4-Brom-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-methoxybenzaldehyde [ACD/IUPAC Name]
4-[(4-Bromo-3,5-diméthyl-1H-pyrazol-1-yl)méthyl]-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methoxybenzaldehyde
959088-72-3 [RN]
Benzaldehyde, 4-(4-bromo-3,5-dimethyl-1-pyrazolylmethyl)-3-methoxy-
Benzaldehyde, 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-methoxy- [ACD/Index Name]
4-((4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)-3-methoxybenzaldehyde
4-(4-Bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-3-methoxy-benzaldehyde
4-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-3-methoxybenzaldehyde
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 460.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.31
ACD/KOC (pH 5.5): 1797.56
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.32
ACD/KOC (pH 7.4): 1797.61
Polar Surface Area: 44 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 230.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-007  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  2.846
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1635  (months      )
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5763
   Biowin6 (MITI Non-Linear Model):   0.4094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 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):  0.00131 Pa (9.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0762 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2022 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.3
      Log Koc:  2.634 

 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 = 2.454 (BCF = 284.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.313E+006  hours   (9.639E+004 days)
    Half-Life from Model Lake : 2.524E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00227         3.76         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.24            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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