ChemSpider 2D Image | 4-[4-(2,4-Dimethyl-benzenesulfonyl)-piperazine-1-sulfonyl]-morpholine | C16H25N3O5S2

4-[4-(2,4-Dimethyl-benzenesulfonyl)-piperazine-1-sulfonyl]-morpholine

  • Molecular FormulaC16H25N3O5S2
  • Average mass403.517 Da
  • Monoisotopic mass403.123566 Da
  • ChemSpider ID858857

More details:

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

4-({4-[(2,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}sulfonyl)morpholin [German] [ACD/IUPAC Name]
4-({4-[(2,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}sulfonyl)morpholine [ACD/IUPAC Name]
4-({4-[(2,4-Diméthylphényl)sulfonyl]-1-pipérazinyl}sulfonyl)morpholine [French] [ACD/IUPAC Name]
4-[4-(2,4-Dimethyl-benzenesulfonyl)-piperazine-1-sulfonyl]-morpholine
Morpholine, 4-[[4-[(2,4-dimethylphenyl)sulfonyl]-1-piperazinyl]sulfonyl]- [ACD/Index Name]
1-[(2,4-dimethylphenyl)sulfonyl]-4-(morpholin-4-ylsulfonyl)piperazine
4-({4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}sulfonyl)morpholine
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
4-{[4-(2,4-dimethylbenzenesulfonyl)piperazin-1-yl]sulfonyl}morpholine
501104-67-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/41669627 [DBID]
BAS 05595393 [DBID]
MLS000123826 [DBID]
SMR000124371 [DBID]
ZINC00644387 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 100.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.12
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 55.42
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.91
    ACD/KOC (pH 7.4): 55.42
    Polar Surface Area: 104 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 279.7±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  531.6
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7142.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3174
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1491  (months      )
   Biowin4 (Primary Survey Model) :   3.1188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2215
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4111
 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):  3.63E-007 Pa (2.72E-009 mm Hg)
  Log Koa (Koawin est  ): 12.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27 
       Octanol/air (Koa) model:  0.445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6682 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2062
      Log Koc:  3.314 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+010  hours   (4.9E+008 days)
    Half-Life from Model Lake : 1.283E+011  hours   (5.346E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000538        2.13         1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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