ChemSpider 2D Image | 5-Chloro-3-isopropyl-1-phenyl-1H-pyrazole-4-carbaldehyde | C13H13ClN2O

5-Chloro-3-isopropyl-1-phenyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID10256284

More details:

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

139347-65-2 [RN]
1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-(1-methylethyl)-1-phenyl- [ACD/Index Name]
5-Chlor-3-isopropyl-1-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
5-chloro-1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
5-Chloro-3-isopropyl-1-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
5-Chloro-3-isopropyl-1-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
5-CHLORO-3-ISOPROPYL-1-PHENYLPYRAZOLE-4-CARBALDEHYDE
atoms 17 bonds 18
MFCD00186376 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 366.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 175.1±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 240.10
    ACD/KOC (pH 5.5): 1759.92
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 240.10
    ACD/KOC (pH 7.4): 1759.92
    Polar Surface Area: 35 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 205.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-006  (Modified Grain method)
    Subcooled liquid VP: 7.09E-005 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):  18.72
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.2265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0569
 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):  0.00945 Pa (7.09E-005 mm Hg)
  Log Koa (Koawin est  ): 12.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6483 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.2
      Log Koc:  2.790 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+007  hours   (7.982E+005 days)
    Half-Life from Model Lake :  2.09E+008  hours   (8.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000359        4.45         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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