ChemSpider 2D Image | 1-Benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde | C18H16N2O

1-Benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC18H16N2O
  • Average mass276.332 Da
  • Monoisotopic mass276.126251 Da
  • ChemSpider ID1554054

More details:

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

1-Benzyl-3-(4-methylphenyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-Benzyl-3-(4-méthylphényl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 3-(4-methylphenyl)-1-(phenylmethyl)- [ACD/Index Name]
1-BENZYL-3-(4-METHYLPHENYL)PYRAZOLE-4-CARBALDEHYDE
3-(4-methylphenyl)-1-benzylpyrazole-4-carbaldehyde
956783-07-6 [RN]
MFCD03422379 [MDL number]

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

MLS000335774 [DBID]
SMR000253528 [DBID]
ZINC02558265 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.50
ACD/KOC (pH 5.5): 2835.53
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 467.50
ACD/KOC (pH 7.4): 2835.53
Polar Surface Area: 35 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 248.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  3.292
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.810E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0834
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3694
   Biowin6 (MITI Non-Linear Model):   0.2101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1566
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9904 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8184
      Log Koc:  3.913 

 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 = 2.643 (BCF = 440)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.263E+005  hours   (3.026E+004 days)
    Half-Life from Model Lake : 7.924E+006  hours   (3.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0144          6.42         1000       
   Water     10.7            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.57            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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