ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4-{[(E)-2-phenylvinyl]sulfonyl}piperazine | C19H22N2O3S

1-(4-Methoxyphenyl)-4-{[(E)-2-phenylvinyl]sulfonyl}piperazine

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID1007985
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(4-Methoxyphenyl)-4-{[(E)-2-phenylvinyl]sulfonyl}piperazin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-{[(E)-2-phenylvinyl]sulfonyl}piperazine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-{[(E)-2-phénylvinyl]sulfonyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-methoxyphenyl)-4-[[(E)-2-phenylethenyl]sulfonyl]- [ACD/Index Name]
1-(4-Methoxy-phenyl)-4-(2-phenyl-ethenesulfonyl)-piperazine
1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
1-(4-methoxyphenyl)-4-[(E)-styryl]sulfonyl-piperazine
1-(4-methoxyphenyl)-4-{[(E)-2-phenylethenyl]sulfonyl}piperazine
1-[((1E)-2-phenylvinyl)sulfonyl]-4-(4-methoxyphenyl)piperazine
112632-96-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000062594 [DBID]
SMR000071607 [DBID]
ZINC00957041 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 551.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.5±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 28.42
ACD/KOC (pH 5.5): 286.87
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.22
ACD/KOC (pH 7.4): 769.32
Polar Surface Area: 58 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 277.2±5.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-010  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  7.079
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6316
   Biowin2 (Non-Linear Model)     :   0.4361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1161  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0782
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4081
 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):  8.57E-006 Pa (6.43E-008 mm Hg)
  Log Koa (Koawin est  ): 12.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5699 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 236.1699 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.562 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.7E+004
      Log Koc:  4.231 

 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 = 1.907 (BCF = 80.64)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+007  hours   (8.968E+005 days)
    Half-Life from Model Lake : 2.348E+008  hours   (9.784E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00424         1.08         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.661           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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