ChemSpider 2D Image | N-(3-Fluorophenyl)-2-(4-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1-piperazinyl)acetamide | C25H34FN3O2

N-(3-Fluorophenyl)-2-(4-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1-piperazinyl)acetamide

  • Molecular FormulaC25H34FN3O2
  • Average mass427.555 Da
  • Monoisotopic mass427.263519 Da
  • ChemSpider ID6985270

More details:

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

1-Piperazineacetamide, 4-[3-[4-(1,1-dimethylethyl)phenoxy]propyl]-N-(3-fluorophenyl)- [ACD/Index Name]
N-(3-Fluorophenyl)-2-(4-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-(4-{3-[4-(2-méthyl-2-propanyl)phénoxy]propyl}-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-2-(4-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
2-{4-[3-(4-TERT-BUTYLPHENOXY)PROPYL]PIPERAZIN-1-YL}-N-(3-FLUOROPHENYL)ACETAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.1±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 52.89
ACD/KOC (pH 5.5): 213.89
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1329.36
ACD/KOC (pH 7.4): 5376.42
Polar Surface Area: 45 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 380.5±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.2319
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.021 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-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -13.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0209
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4160
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  6.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8161 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.25E+005
      Log Koc:  5.512 

 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 = 2.861 (BCF = 725.4)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.975E+012  hours   (1.239E+011 days)
    Half-Life from Model Lake : 3.245E+013  hours   (1.352E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       6.53e-007       1.05         1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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