ChemSpider 2D Image | 1-[(2E)-3-Phenyl-2-propen-1-yl]-4-(phenylsulfonyl)piperazine | C19H22N2O2S

1-[(2E)-3-Phenyl-2-propen-1-yl]-4-(phenylsulfonyl)piperazine

  • Molecular FormulaC19H22N2O2S
  • Average mass342.455 Da
  • Monoisotopic mass342.140198 Da
  • ChemSpider ID658574

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-3-Phenyl-2-propen-1-yl]-4-(phenylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-[(2E)-3-Phenyl-2-propen-1-yl]-4-(phenylsulfonyl)piperazine [ACD/IUPAC Name]
1-[(2E)-3-Phényl-2-propén-1-yl]-4-(phénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2E)-3-phenyl-2-propen-1-yl]-4-(phenylsulfonyl)- [ACD/Index Name]
1-(3-phenyl-2-propen-1-yl)-4-(phenylsulfonyl)piperazine
1-(benzenesulfonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
1-(BENZENESULFONYL)-4-CINNAMYL-PIPERAZINE
1-[(2E)-3-phenylprop-2-en-1-yl]-4-(phenylsulfonyl)piperazine
1-[(E)-3-phenyl-2-propenyl]-4-(phenylsulfonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0016136.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 66.04
    ACD/KOC (pH 5.5): 553.39
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.53
    ACD/KOC (pH 7.4): 1236.33
    Polar Surface Area: 49 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 282.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 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):  155.6
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6354
   Biowin2 (Non-Linear Model)     :   0.3825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2316  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1686
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3578
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.0723 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.6723 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.699 Hrs (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 =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.005E+005
      Log Koc:  5.302 

 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 = 1.693 (BCF = 49.27)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+007  hours   (1.301E+006 days)
    Half-Life from Model Lake : 3.406E+008  hours   (1.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.00166         1.07         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.343           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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