ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-4-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine | C22H25FN4

1-(2,3-Dimethylphenyl)-4-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine

  • Molecular FormulaC22H25FN4
  • Average mass364.459 Da
  • Monoisotopic mass364.206329 Da
  • ChemSpider ID3222691

More details:

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

1-(2,3-Dimethylphenyl)-4-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-4-{[5-(4-fluorophényl)-1H-pyrazol-4-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-4-{[5-(4-fluorphenyl)-1H-pyrazol-4-yl]methyl}piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]- [ACD/Index Name]
1-(2,3-Dimethyl-phenyl)-4-[5-(4-fluoro-phenyl)-1H-pyrazol-4-ylmethyl]-piperazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 45.63
ACD/KOC (pH 5.5): 228.99
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 727.12
ACD/KOC (pH 7.4): 3649.28
Polar Surface Area: 35 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 304.7±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-009 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):  12.54
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5371
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6223  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3526
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3080
 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):  1.07E-006 Pa (8.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+005
      Log Koc:  5.233 

 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 = 2.558 (BCF = 361.8)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.452E+009  hours   (3.105E+008 days)
    Half-Life from Model Lake : 8.129E+010  hours   (3.387E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.99e-005       0.808        1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  3               3.89e+004    0          
     Persistence Time: 8.28e+003 hr

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