ChemSpider 2D Image | 5-Nitro-2-piperazin-1-yl-benzoic acid | C12H15N3O4

5-Nitro-2-piperazin-1-yl-benzoic acid

  • Molecular FormulaC12H15N3O4
  • Average mass265.265 Da
  • Monoisotopic mass265.106262 Da
  • ChemSpider ID2044985

More details:






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

5-Nitro-2-(1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
5-Nitro-2-piperazin-1-yl-benzoic acid
886360-73-2 [RN]
Benzoic acid, 5-nitro-2-(1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 5-nitro-2-(1-piperazinyl)benzoate [ACD/IUPAC Name]
methyl 5-nitro-2-(piperazin-1-yl)benzoate
Methyl-5-nitro-2-(1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
1H-pyrrolo[3,2-b]pyridine-7-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
5-Nitro-2-piperazin-1-yl-benzoic acid methyl ester
5-Nitro-2-piperazinobenzenecarboxylic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 454.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.4±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.99
Polar Surface Area: 87 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 207.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-005 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):  534.8
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4354.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.694E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.4255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9496
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8383 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.5
      Log Koc:  2.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.604  days   
  Kb Half-Life at pH 7:      56.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.264 (BCF = 18.37)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+009  hours   (1.38E+008 days)
    Half-Life from Model Lake : 3.612E+010  hours   (1.505E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.53e-006       2.3          1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement