ChemSpider 2D Image | 3,5-Bis(4-methoxyphenyl)-1H-pyrazole | C17H16N2O2

3,5-Bis(4-methoxyphenyl)-1H-pyrazole

  • Molecular FormulaC17H16N2O2
  • Average mass280.321 Da
  • Monoisotopic mass280.121185 Da
  • ChemSpider ID572557

More details:

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

1H-Pyrazole, 3,5-bis(4-methoxyphenyl)- [ACD/Index Name]
3,5-Bis(4-methoxyphenyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Bis(4-methoxyphenyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Bis(4-méthoxyphényl)-1H-pyrazole [French] [ACD/IUPAC Name]
75059-30-2 [RN]
4-methoxy-1-[5-(4-methoxyphenyl)pyrazol-3-yl]benzene
AC1LCYXU
CHEMBL1340776
CTK7A2699
HRDCRGDKFGHPHP-UHFFFAOYSA-N
More...

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

MLS000037760 [DBID]
SMR000039532 [DBID]
ZINC00500720 [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: 501.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 177.9±20.4 °C
    Index of Refraction: 1.594
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 622.13
    ACD/KOC (pH 5.5): 3476.95
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 623.45
    ACD/KOC (pH 7.4): 3484.31
    Polar Surface Area: 47 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 239.6±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  10.04
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3434
   Biowin6 (MITI Non-Linear Model):   0.1417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1741
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0323 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7030
      Log Koc:  3.847 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+007  hours   (5.36E+005 days)
    Half-Life from Model Lake : 1.403E+008  hours   (5.848E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00397         1.82         1000       
   Water     11.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement