ChemSpider 2D Image | 5-Chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde | C13H13ClN2O

5-Chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID1588571

More details:

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

1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-(2,4-dimethylphenyl)-3-methyl- [ACD/Index Name]
5-Chlor-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
5-Chloro-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
5-Chloro-1-(2,4-diméthylphényl)-3-méthyl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
956201-93-7 [RN]
MFCD05263556 [MDL number]

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

ZINC02655591 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.85
ACD/KOC (pH 5.5): 3328.53
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.85
ACD/KOC (pH 7.4): 3328.53
Polar Surface Area: 35 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 204.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-006  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  12.99
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   3.3146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5388
   Biowin6 (MITI Non-Linear Model):   0.2999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8452
 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):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 12.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6513 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.9
      Log Koc:  2.734 

 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 = 2.246 (BCF = 176.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+007  hours   (1.155E+006 days)
    Half-Life from Model Lake : 3.025E+008  hours   (1.26E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00016         4.16         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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