ChemSpider 2D Image | 1-(Mesitylsulfonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine | C24H32N4O4S

1-(Mesitylsulfonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine

  • Molecular FormulaC24H32N4O4S
  • Average mass472.600 Da
  • Monoisotopic mass472.214417 Da
  • ChemSpider ID2242527

More details:

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

1-(Mesitylsulfonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-(Mesitylsulfonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine [ACD/IUPAC Name]
1-(Mésitylsulfonyl)-4-[4-nitro-3-(1-pipéridinyl)phényl]pipérazine [French] [ACD/IUPAC Name]
1-(Mesitylsulfonyl)-4-[4-nitro-3-(piperidin-1-yl)phenyl]piperazine
Piperazine, 1-[4-nitro-3-(1-piperidinyl)phenyl]-4-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
1-(4-Nitro-3-piperidin-1-yl-phenyl)-4-(2,4,6-trimethyl-benzenesulfonyl)-piperazine
1-[4-nitro-3-(piperidin-1-yl)phenyl]-4-[(2,4,6-trimethylphenyl)sulfonyl]piperazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.7±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7136.04
ACD/KOC (pH 5.5): 19921.99
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7168.26
ACD/KOC (pH 7.4): 20011.96
Polar Surface Area: 98 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 373.0±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 5.3E-011 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):  0.005235
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0290
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2510  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2759  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2003
 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):  7.07E-009 Pa (5.3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.7513 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.655 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.064E+005
      Log Koc:  5.907 

 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 = 3.737 (BCF = 5457)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.821E+008  hours   (2.009E+007 days)
    Half-Life from Model Lake :  5.26E+009  hours   (2.191E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00503         0.955        1000       
   Water     2.03            4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement