ChemSpider 2D Image | 3,5-Dinitro-4-(1-piperazinyl)benzoic acid | C11H12N4O6

3,5-Dinitro-4-(1-piperazinyl)benzoic acid

  • Molecular FormulaC11H12N4O6
  • Average mass296.236 Da
  • Monoisotopic mass296.075684 Da
  • ChemSpider ID3470690

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

3,5-Dinitro-4-(1-piperazinyl)benzoesäure [German] [ACD/IUPAC Name]
3,5-Dinitro-4-(1-piperazinyl)benzoic acid [ACD/IUPAC Name]
3,5-dinitro-4-(piperazin-1-yl)benzoic acid
Acide 3,5-dinitro-4-(1-pipérazinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dinitro-4-(1-piperazinyl)- [ACD/Index Name]
3,5-bisnitro-4-(1-piperazinyl)benzoic acid
3,5-dinitro-4-piperazin-1-ylbenzoic acid
3,5-Dinitro-4-piperazin-1-yl-benzoic acid
3,5-dinitro-4-piperazin-4-ium-1-ylbenzoate
3,5-dinitro-4-piperazinylbenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33674027 [DBID]
ZINC04179249 [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: 526.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.1±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 144 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 71.3±3.0 dyne/cm
    Molar Volume: 193.9±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-017  (Modified Grain method)
    Subcooled liquid VP: 8.98E-015 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):  4.877e+004
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7222.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -24.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4264
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2302  (months      )
   Biowin4 (Primary Survey Model) :   3.0735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0517
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1186
 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):  1.2E-012 Pa (8.98E-015 mm Hg)
  Log Koa (Koawin est  ): 22.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+006 
       Octanol/air (Koa) model:  2.02E+010 
   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 = 106.2724 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 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    :  173
      Log Koc:  2.238 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.695E+022  hours   (1.956E+021 days)
    Half-Life from Model Lake : 5.122E+023  hours   (2.134E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.88e-011       2.41         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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