ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-{[1-(2-furylmethyl)-1H-tetrazol-5-yl](4-methylphenyl)methyl}piperazine | C24H25FN6O

1-(4-Fluorophenyl)-4-{[1-(2-furylmethyl)-1H-tetrazol-5-yl](4-methylphenyl)methyl}piperazine

  • Molecular FormulaC24H25FN6O
  • Average mass432.493 Da
  • Monoisotopic mass432.207397 Da
  • ChemSpider ID2461181

More details:

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

1-(4-Fluorophenyl)-4-{[1-(2-furylmethyl)-1H-tetrazol-5-yl](4-methylphenyl)methyl}piperazine [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-{[1-(2-furylméthyl)-1H-tétrazol-5-yl](4-méthylphényl)méthyl}pipérazine [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-{[1-(2-furylmethyl)-1H-tetrazol-5-yl](4-methylphenyl)methyl}piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(4-fluorophenyl)-4-[[1-(2-furanylmethyl)-1H-tetrazol-5-yl](4-methylphenyl)methyl]- [ACD/Index Name]

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

ASN 05557498 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.3±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 75.48
ACD/KOC (pH 5.5): 487.96
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 355.57
ACD/KOC (pH 7.4): 2298.80
Polar Surface Area: 63 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 331.1±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-011  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  9.223
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2520  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5815
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1894
 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):  5.29E-007 Pa (3.97E-009 mm Hg)
  Log Koa (Koawin est  ): 15.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.3147 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.087 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+007
      Log Koc:  7.557 

 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 = 2.299 (BCF = 199.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+010  hours   (1.247E+009 days)
    Half-Life from Model Lake : 3.264E+011  hours   (1.36E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       2.33e-005       0.903        1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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