ChemSpider 2D Image | {4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}(4-morpholinyl)methanone | C17H25N3O4S

{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}(4-morpholinyl)methanone

  • Molecular FormulaC17H25N3O4S
  • Average mass367.463 Da
  • Monoisotopic mass367.156586 Da
  • ChemSpider ID1089353

More details:

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

[4-(3,4-Dimethyl-benzenesulfonyl)-piperazin-1-yl]-morpholin-4-yl-methanone
{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}(4-morpholinyl)methanone [ACD/IUPAC Name]
{4-[(3,4-Diméthylphényl)sulfonyl]-1-pipérazinyl}(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(3,4-Dimethylphenyl)sulfonyl]piperazin-1-yl}(morpholin-4-yl)methanone
Methanone, [4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl]-4-morpholinyl- [ACD/Index Name]
(4-((3,4-dimethylphenyl)sulfonyl)piperazin-1-yl)(morpholino)methanone
4-({4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}carbonyl)morpholine
4-[(3,4-dimethylphenyl)sulfonyl]piperazinyl morpholin-4-yl ketone
713096-44-7 [RN]

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

BAS 06496955 [DBID]
ZINC01122556 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.50
ACD/KOC (pH 5.5): 247.53
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.51
ACD/KOC (pH 7.4): 247.60
Polar Surface Area: 79 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 284.3±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  557.7
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1831.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3346
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1142
   Biowin6 (MITI Non-Linear Model):   0.0049
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  66.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2159 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1303
      Log Koc:  3.115 

 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 = 0.147 (BCF = 1.404)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.845E+011  hours   (4.102E+010 days)
    Half-Life from Model Lake : 1.074E+013  hours   (4.475E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.89e-007       3.41         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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