ChemSpider 2D Image | [4-(Methylsulfonyl)-1-piperazinyl](3-nitrophenyl)methanone | C12H15N3O5S

[4-(Methylsulfonyl)-1-piperazinyl](3-nitrophenyl)methanone

  • Molecular FormulaC12H15N3O5S
  • Average mass313.330 Da
  • Monoisotopic mass313.073242 Da
  • ChemSpider ID628139

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

[4-(Methylsulfonyl)-1-piperazinyl](3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[4-(Methylsulfonyl)-1-piperazinyl](3-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(Méthylsulfonyl)-1-pipérazinyl](3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(methylsulfonyl)-1-piperazinyl](3-nitrophenyl)- [ACD/Index Name]
(4-Methanesulfonyl-piperazin-1-yl)-(3-nitro-phenyl)-methanone
(4-methylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
[4-(methylsulfonyl)piperazin-1-yl](3-nitrophenyl)methanone
1-(methylsulfonyl)-4-(3-nitrobenzoyl)piperazine
1-METHANESULFONYL-4-(3-NITROBENZOYL)PIPERAZINE
4-(methylsulfonyl)piperazinyl 3-nitrophenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0043693 [DBID]
ZINC00120166 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 524.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 75.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.29
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.29
    Polar Surface Area: 112 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 211.1±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  372.2
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -12.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.2213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8872
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0713 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.9
      Log Koc:  2.599 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+011  hours   (1.266E+010 days)
    Half-Life from Model Lake : 3.315E+012  hours   (1.381E+011 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       4.2e-007        5.45         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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