ChemSpider 2D Image | N-[3-Chloro-2-(4-isobutyryl-1-piperazinyl)phenyl]-5-nitro-2-furamide | C19H21ClN4O5

N-[3-Chloro-2-(4-isobutyryl-1-piperazinyl)phenyl]-5-nitro-2-furamide

  • Molecular FormulaC19H21ClN4O5
  • Average mass420.847 Da
  • Monoisotopic mass420.120056 Da
  • ChemSpider ID17485252

More details:

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

2-Furancarboxamide, N-[3-chloro-2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]-5-nitro- [ACD/Index Name]
N-[3-Chlor-2-(4-isobutyryl-1-piperazinyl)phenyl]-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-[3-Chloro-2-(4-isobutyryl-1-piperazinyl)phenyl]-5-nitro-2-furamide [ACD/IUPAC Name]
N-[3-Chloro-2-(4-isobutyryl-1-pipérazinyl)phényl]-5-nitro-2-furamide [French] [ACD/IUPAC Name]
N-[3-Chloro-2-(4-isobutyrylpiperazin-1-yl)phenyl]-5-nitro-2-furamide
5-Nitro-furan-2-carboxylic acid [3-chloro-2-(4-isobutyryl-piperazin-1-yl)-phenyl]-amide
921136-25-6 [RN]
AGN-PC-00Z07N
AKOS000453955
MCULE-7978394386
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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: 535.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.4±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.67
    ACD/KOC (pH 5.5): 1289.69
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.01
    ACD/KOC (pH 7.4): 1292.52
    Polar Surface Area: 112 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 302.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-013  (Modified Grain method)
    Subcooled liquid VP: 9.78E-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):  4.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -14.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5297  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4827
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2731
 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):  1.3E-008 Pa (9.78E-011 mm Hg)
  Log Koa (Koawin est  ): 17.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  230 
       Octanol/air (Koa) model:  4.75E+004 
   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 =  73.9142 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.073E+004
      Log Koc:  4.030 

 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 = 1.403 (BCF = 25.31)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+013  hours   (7.381E+011 days)
    Half-Life from Model Lake : 1.933E+014  hours   (8.052E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       2.64e-006       3.47         1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

    Click to predict properties on the Chemicalize site


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