ChemSpider 2D Image | 1,3-diphenylpyrazole-4-carbaldehyde | C16H12N2O

1,3-diphenylpyrazole-4-carbaldehyde

  • Molecular FormulaC16H12N2O
  • Average mass248.279 Da
  • Monoisotopic mass248.094955 Da
  • ChemSpider ID483292

More details:

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

1,3-Diphenyl-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1,3-Diphényl-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
1,3-Diphenyl-4-pyrazolecarboxaldehyde
1,3-diphenylpyrazole-4-carbaldehyde
1H-Pyrazole-4-carboxaldehyde, 1,3-diphenyl- [ACD/Index Name]
21487-45-6 [RN]
[21487-45-6] [RN]
1,3-DIPHENYL-4-FORMYLPYRAZOLE
More...

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

MFCD00525714 [DBID]
A0583/0026941 [DBID]
BAS 02104508 [DBID]
ZINC00059446 [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: 442.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±25.4 °C
Index of Refraction: 1.621
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.99
ACD/KOC (pH 5.5): 2657.39
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.99
ACD/KOC (pH 7.4): 2657.39
Polar Surface Area: 35 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 217.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  36.47
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1702
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.3596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3453
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  4.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6977 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2797
      Log Koc:  3.447 

 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 = 1.844 (BCF = 69.81)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+008  hours   (1.496E+007 days)
    Half-Life from Model Lake : 3.916E+009  hours   (1.632E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.4e-005        7            1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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