ChemSpider 2D Image | 1-[(4-Ethoxy-3-isopropylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine | C22H30N2O4S

1-[(4-Ethoxy-3-isopropylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine

  • Molecular FormulaC22H30N2O4S
  • Average mass418.550 Da
  • Monoisotopic mass418.192627 Da
  • ChemSpider ID4471646

More details:

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

1-[(4-Ethoxy-3-isopropylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazin [German] [ACD/IUPAC Name]
1-[(4-Ethoxy-3-isopropylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine [ACD/IUPAC Name]
1-[(4-Éthoxy-3-isopropylphényl)sulfonyl]-4-(4-méthoxyphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[4-ethoxy-3-(1-methylethyl)phenyl]sulfonyl]-4-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-Ethoxy-3-isopropyl-benzenesulfonyl)-4-(4-methoxy-phenyl)-piperazine
1-(4-ethoxy-3-propan-2-ylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
1-{[4-ethoxy-3-(methylethyl)phenyl]sulfonyl}-4-(4-methoxyphenyl)piperazine
1-{[4-ethoxy-3-(propan-2-yl)phenyl]sulfonyl}-4-(4-methoxyphenyl)piperazine
MFCD07800759

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

A4128/0176002 [DBID]
ZINC06659167 [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: 581.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±32.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 115.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 551.89
    ACD/KOC (pH 5.5): 2508.77
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1268.14
    ACD/KOC (pH 7.4): 5764.71
    Polar Surface Area: 67 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 354.6±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.1618
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6615
   Biowin2 (Non-Linear Model)     :   0.4790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8283  (months      )
   Biowin4 (Primary Survey Model) :   3.0416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4045
 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):  1.03E-006 Pa (7.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3171 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.419E+004
      Log Koc:  4.534 

 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 = 3.052 (BCF = 1128)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.583E+007  hours   (3.993E+006 days)
    Half-Life from Model Lake : 1.045E+009  hours   (4.356E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00664         1.39         1000       
   Water     7.31            1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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