ChemSpider 2D Image | 1-{[5-(4-Chlorophenyl)-2-furyl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C24H25ClN2O

1-{[5-(4-Chlorophenyl)-2-furyl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC24H25ClN2O
  • Average mass392.921 Da
  • Monoisotopic mass392.165527 Da
  • ChemSpider ID1150718

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{[5-(4-Chlorophenyl)-2-furyl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-{[5-(4-Chlorophényl)-2-furyl]méthyl}-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-{[5-(4-Chlorphenyl)-2-furyl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[[5-(4-chlorophenyl)-2-furanyl]methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-[[5-(4-CHLOROPHENYL)FURAN-2-YL]METHYL]-4-[(E)-3-PHENYLPROP-2-ENYL]PIPERAZINE
1-{[5-(4-chlorophenyl)-2-furyl]methyl}-4-(3-phenyl-2-propen-1-yl)piperazine
1-{[5-(4-CHLOROPHENYL)FURAN-2-YL]METHYL}-4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 147.86
ACD/KOC (pH 5.5): 431.18
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4027.55
ACD/KOC (pH 7.4): 11744.48
Polar Surface Area: 20 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 333.3±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):  499.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.5871
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-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:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0956
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5444  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4449
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1559
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.6819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 322.2819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.473 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.896 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+007
      Log Koc:  7.194 

 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 = 3.600 (BCF = 3981)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.058E+008  hours   (1.691E+007 days)
    Half-Life from Model Lake : 4.427E+009  hours   (1.845E+008 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       0.000148        0.678        1000       
   Water     1.85            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.6            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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