ChemSpider 2D Image | 3-({[4-(4-Hydroxyphenyl)-1-piperazinyl]acetyl}amino)-N-[3-(trifluoromethyl)phenyl]benzamide | C26H25F3N4O3

3-({[4-(4-Hydroxyphenyl)-1-piperazinyl]acetyl}amino)-N-[3-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC26H25F3N4O3
  • Average mass498.497 Da
  • Monoisotopic mass498.187866 Da
  • ChemSpider ID3107316

More details:

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

1-Piperazineacetamide, 4-(4-hydroxyphenyl)-N-[3-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]phenyl]- [ACD/Index Name]
3-({[4-(4-Hydroxyphenyl)-1-piperazinyl]acetyl}amino)-N-[3-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-({[4-(4-Hydroxyphenyl)-1-piperazinyl]acetyl}amino)-N-[3-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
3-({2-[4-(4-Hydroxyphényl)-1-pipérazinyl]acétyl}amino)-N-[3-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 636.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 338.9±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 55.78
ACD/KOC (pH 5.5): 369.30
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 320.86
ACD/KOC (pH 7.4): 2124.34
Polar Surface Area: 85 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 362.1±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-018  (Modified Grain method)
    Subcooled liquid VP: 6.66E-015 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):  1.201
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -18.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0229  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7287  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3440
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9679
 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):  8.88E-013 Pa (6.66E-015 mm Hg)
  Log Koa (Koawin est  ): 21.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+006 
       Octanol/air (Koa) model:  8.09E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3961 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.203E+006
      Log Koc:  6.343 

 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 = 1.811 (BCF = 64.74)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.683E+016  hours   (4.035E+015 days)
    Half-Life from Model Lake : 1.056E+018  hours   (4.401E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       8.14e-006       1.63         1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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