ChemSpider 2D Image | 1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine | C28H33FN2O

1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine

  • Molecular FormulaC28H33FN2O
  • Average mass432.573 Da
  • Monoisotopic mass432.257690 Da
  • ChemSpider ID3929823

More details:

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

1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine [ACD/IUPAC Name]
1-{2-[(4-Fluorophényl)(phényl)méthoxy]éthyl}-4-(3-phénylpropyl)pipérazine [French] [ACD/IUPAC Name]
1-{2-[(4-Fluorphenyl)(phenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazin [German] [ACD/IUPAC Name]
76778-24-0 [RN]
Piperazine, 1-[2-[(4-fluorophenyl)phenylmethoxy]ethyl]-4-(3-phenylpropyl)- [ACD/Index Name]
1-{2-[(4-Fluoro-phenyl)-phenyl-methoxy]-ethyl}-4-(3-phenyl-propyl)-piperazine

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

Gbr-13119 [DBID]
VV7LD54HCX [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 111.14
ACD/KOC (pH 5.5): 260.65
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 5034.86
ACD/KOC (pH 7.4): 11807.41
Polar Surface Area: 16 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 392.6±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-008 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):  0.3344
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7154
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5926  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3994
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9353
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.6357 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+007
      Log Koc:  7.002 

 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 = 3.598 (BCF = 3961)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.841E+009  hours   (2.85E+008 days)
    Half-Life from Model Lake : 7.463E+010  hours   (3.11E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       1.66e-005       1.03         1000       
   Water     1.83            4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  29.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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