ChemSpider 2D Image | 1-{2-[(4-Bromophenyl)(phenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C28H31BrN2O

1-{2-[(4-Bromophenyl)(phenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC28H31BrN2O
  • Average mass491.462 Da
  • Monoisotopic mass490.161957 Da
  • ChemSpider ID4948203

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{2-[(4-Bromophenyl)(phenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-{2-[(4-Bromophényl)(phényl)méthoxy]éthyl}-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-{2-[(4-Bromphenyl)(phenyl)methoxy]ethyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[2-[(4-bromophenyl)phenylmethoxy]ethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-[2-[(4-Bromophenyl)-phenylmethoxy]ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
148832-05-7 [RN]
4-Bromo-gbr
Piperazine,1-[2-[(4-bromophenyl)phenylmethoxy]ethyl]-4-(3-phenyl-2-propenyl)-, (E)- (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 267.25
ACD/KOC (pH 5.5): 613.91
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 8456.07
ACD/KOC (pH 7.4): 19424.79
Polar Surface Area: 16 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 396.2±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.05567
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0985
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5028  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4092  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4066
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9866
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.74E+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 = 297.0020 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 304.6020 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.929 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.283 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 3.963 (BCF = 9187)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+010  hours   (2.146E+009 days)
    Half-Life from Model Lake : 5.619E+011  hours   (2.341E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       1.93e-005       0.712        1000       
   Water     1.13            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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