ChemSpider 2D Image | 1-(1-Methyl-4-nitro-1H-imidazol-5-yl)-4-[4-(methylsulfonyl)-2-nitrophenyl]piperazine | C15H18N6O6S

1-(1-Methyl-4-nitro-1H-imidazol-5-yl)-4-[4-(methylsulfonyl)-2-nitrophenyl]piperazine

  • Molecular FormulaC15H18N6O6S
  • Average mass410.405 Da
  • Monoisotopic mass410.100861 Da
  • ChemSpider ID17088270

More details:

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

1-(1-Methyl-4-nitro-1H-imidazol-5-yl)-4-[4-(methylsulfonyl)-2-nitrophenyl]piperazin [German] [ACD/IUPAC Name]
1-(1-Methyl-4-nitro-1H-imidazol-5-yl)-4-[4-(methylsulfonyl)-2-nitrophenyl]piperazine [ACD/IUPAC Name]
1-(1-Méthyl-4-nitro-1H-imidazol-5-yl)-4-[4-(méthylsulfonyl)-2-nitrophényl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(1-methyl-4-nitro-1H-imidazol-5-yl)-4-[4-(methylsulfonyl)-2-nitrophenyl]- [ACD/Index Name]
1-(4-METHANESULFONYL-2-NITROPHENYL)-4-(1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)PIPERAZINE
1-(4-METHANESULFONYL-2-NITROPHENYL)-4-(3-METHYL-5-NITROIMIDAZOL-4-YL)PIPERAZINE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 737.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.5±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 73.66
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.32
Polar Surface Area: 158 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 254.8±7.0 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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  268.5
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  849.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -14.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4684
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4629  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7627
 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):  6.72E-009 Pa (5.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  450 
   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 =  55.2202 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.324 Hrs
   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    :  1223
      Log Koc:  3.088 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+013  hours   (7.225E+011 days)
    Half-Life from Model Lake : 1.892E+014  hours   (7.882E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.85e-005       4.65         1000       
   Water     50.2            4.32e+003    1000       
   Soil      49.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

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