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Search term: MF = 'C_{22}H_{21}FN_{4}O_{4}'
ChemSpider 2D Image | N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-5-nitro-2-furamide | C22H21FN4O4

N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-5-nitro-2-furamide

  • Molecular FormulaC22H21FN4O4
  • Average mass424.425 Da
  • Monoisotopic mass424.154694 Da
  • ChemSpider ID1654575

More details:

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

2-Furancarboxamide, N-[4-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]phenyl]-5-nitro- [ACD/Index Name]
N-{4-[4-(2-Fluorbenzyl)-1-piperazinyl]phenyl}-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-5-nitro-2-furamide [ACD/IUPAC Name]
N-{4-[4-(2-Fluorobenzyl)-1-pipérazinyl]phényl}-5-nitro-2-furamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Fluorobenzyl)piperazin-1-yl]phenyl}-5-nitro-2-furamide
5-Nitro-furan-2-carboxylic acid {4-[4-(2-fluoro-benzyl)-piperazin-1-yl]-phenyl}-amide
708283-06-1 [RN]
AC1M3JSK
AGN-PC-0KDHH0
AKOS000452589
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 269.0±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 7.47
    ACD/KOC (pH 5.5): 69.82
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 87.61
    ACD/KOC (pH 7.4): 818.97
    Polar Surface Area: 95 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 308.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1.309
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -16.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7699
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6584
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5373
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 19.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  5.86E+006 
   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 = 200.2894 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  2.316E+005
      Log Koc:  5.365 

 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 = 1.849 (BCF = 70.61)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.771E+014  hours   (2.405E+013 days)
    Half-Life from Model Lake : 6.296E+015  hours   (2.623E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       4.27e-008       1.28         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

    Click to predict properties on the Chemicalize site


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