ChemSpider 2D Image | Methyl 4-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-nitrobenzoate | C19H21N3O6S

Methyl 4-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-nitrobenzoate

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID2046412

More details:

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

4-{4-[(4-Méthylphényl)sulfonyl]-1-pipérazinyl}-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-3-nitro-, methyl ester [ACD/Index Name]
Methyl 4-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-nitrobenzoate [ACD/IUPAC Name]
Methyl-4-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-nitrobenzoat [German] [ACD/IUPAC Name]
220110-87-2 [RN]
methyl 4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate
methyl 4-{4-[(4-methylphenyl)sulfonyl]piperazino}-3-nitrobenzenecarboxylate
MFCD01568176 [MDL number]

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

MLS000331224 [DBID]
SMR000168652 [DBID]
ZINC04013667 [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: 615.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±34.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 106.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.97
    ACD/KOC (pH 5.5): 2009.49
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.97
    ACD/KOC (pH 7.4): 2009.49
    Polar Surface Area: 121 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 306.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1.276
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9132  (months      )
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2861
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8804
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0626 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6483
      Log Koc:  3.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.887 (BCF = 77.08)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+009  hours   (5.878E+007 days)
    Half-Life from Model Lake : 1.539E+010  hours   (6.412E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0042          5.13         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.583           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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