ChemSpider 2D Image | 1-METHANESULFONYL-4-(4-METHOXYBENZOYL)PIPERAZINE | C13H18N2O4S

1-METHANESULFONYL-4-(4-METHOXYBENZOYL)PIPERAZINE

  • Molecular FormulaC13H18N2O4S
  • Average mass298.358 Da
  • Monoisotopic mass298.098724 Da
  • ChemSpider ID625787

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

(4-Methanesulfonyl-piperazin-1-yl)-(4-methoxy-phenyl)-methanone
(4-Methoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)[4-(méthylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
1-METHANESULFONYL-4-(4-METHOXYBENZOYL)PIPERAZINE
Methanone, (4-methoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
(4-methoxyphenyl)[4-(methylsulfonyl)piperazin-1-yl]methanone
1-(4-methoxybenzoyl)-4-(methylsulfonyl)piperazine
333756-09-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03049928 [DBID]
BIM-0001444.P001 [DBID]
CBMicro_001425 [DBID]
EU-0076273 [DBID]
ZINC00115565 [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: 495.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 46.89
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 46.89
    Polar Surface Area: 75 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 57.6±5.0 dyne/cm
    Molar Volume: 221.7±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.35E-007 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):  666.3
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50790 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -11.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9476
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2590
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5747
 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):  0.000125 Pa (9.35E-007 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2817 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245
      Log Koc:  2.389 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+010  hours   (8.246E+008 days)
    Half-Life from Model Lake : 2.159E+011  hours   (8.996E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.55e-006       3.82         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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