ChemSpider 2D Image | 1-(3-METHOXYBENZOYL)-4-(4-METHOXYBENZENESULFONYL)PIPERAZINE | C19H22N2O5S

1-(3-METHOXYBENZOYL)-4-(4-METHOXYBENZENESULFONYL)PIPERAZINE

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID974502

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

(3-Methoxyphenyl){4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(3-Methoxyphenyl){4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(3-Méthoxyphényl){4-[(4-méthoxyphényl)sulfonyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-(3-methoxy-phenyl)-methanone
1-(3-METHOXYBENZOYL)-4-(4-METHOXYBENZENESULFONYL)PIPERAZINE
Methanone, (3-methoxyphenyl)[4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
(3-methoxyphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
(3-methoxyphenyl){4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}methanone
1-(3-methoxybenzoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
333757-75-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050124 [DBID]
BIM-0001187.P001 [DBID]
CBMicro_000999 [DBID]
EU-0071213 [DBID]
ZINC00893221 [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: 590.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.1±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.59
    ACD/KOC (pH 5.5): 402.76
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.59
    ACD/KOC (pH 7.4): 402.76
    Polar Surface Area: 85 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 300.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  189.6
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -13.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0356
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1659  (months      )
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7784
 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):  4.73E-007 Pa (3.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1091 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4233
      Log Koc:  3.627 

 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 = 0.443 (BCF = 2.77)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+012  hours   (7.981E+010 days)
    Half-Life from Model Lake :  2.09E+013  hours   (8.706E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.11e-006       4.2          1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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