ChemSpider 2D Image | 5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde | C11H9ClN2O

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

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID2044330

More details:






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

1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-3-phenyl- [ACD/Index Name]
5-Chlor-1-methyl-3-phenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
5-Chloro-1-méthyl-3-phényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
[883-38-5]
5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-carbaldehyde
5-chloro-1-methyl-3-phenyl-1H-Pyrazole-4-carboxaldehyde
5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
883-38-5 [RN]
chloromethylphenylpyrazolecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168325 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 372.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.1±27.9 °C
Index of Refraction: 1.612
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.57
ACD/KOC (pH 5.5): 656.65
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.57
ACD/KOC (pH 7.4): 656.65
Polar Surface Area: 35 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 173.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  158.7
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8728
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.3318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2178
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5097 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.4
      Log Koc:  2.306 

 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 = 1.403 (BCF = 25.31)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.765E+004  hours   (3236 days)
    Half-Life from Model Lake : 8.473E+005  hours   (3.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0624          4.62         1000       
   Water     16.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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