ChemSpider 2D Image | Methyl 4-(4-methyl-1-piperazinyl)-3-[(5-nitro-2-furoyl)amino]benzoate | C18H20N4O6

Methyl 4-(4-methyl-1-piperazinyl)-3-[(5-nitro-2-furoyl)amino]benzoate

  • Molecular FormulaC18H20N4O6
  • Average mass388.375 Da
  • Monoisotopic mass388.138275 Da
  • ChemSpider ID1501673

More details:

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

4-(4-Méthyl-1-pipérazinyl)-3-[(5-nitro-2-furoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperazinyl)-3-[[(5-nitro-2-furanyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-methyl-1-piperazinyl)-3-[(5-nitro-2-furoyl)amino]benzoate [ACD/IUPAC Name]
Methyl 4-(4-methylpiperazin-1-yl)-3-[(5-nitro-2-furoyl)amino]benzoate
Methyl-4-(4-methyl-1-piperazinyl)-3-[(5-nitro-2-furoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Methyl-piperazin-1-yl)-3-[(5-nitro-furan-2-carbonyl)-amino]-benzoic acid methyl ester
847481-97-4 [RN]
AC1M09RX
AGN-PC-0KAR7V
AKOS000472814
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 497.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.5±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.79
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 13.98
    ACD/KOC (pH 7.4): 186.95
    Polar Surface Area: 121 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 284.2±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-012  (Modified Grain method)
    Subcooled liquid VP: 9.58E-010 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):  32.92
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.47 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 :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.187E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2314
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2094
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0401
 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):  1.28E-007 Pa (9.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  3.57E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0753 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1590
      Log Koc:  3.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.788 (BCF = 6.138)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.069E+015  hours   (3.362E+014 days)
    Half-Life from Model Lake : 8.802E+016  hours   (3.668E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.02e-009       1.86         1000       
   Water     25.3            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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