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Search term: MF = 'C_{16}H_{14}N_{4}O_{4}'
ChemSpider 2D Image | 2-[4-(2-Furoyl)-1-piperazinyl]-5-nitrobenzonitrile | C16H14N4O4

2-[4-(2-Furoyl)-1-piperazinyl]-5-nitrobenzonitrile

  • Molecular FormulaC16H14N4O4
  • Average mass326.307 Da
  • Monoisotopic mass326.101501 Da
  • ChemSpider ID3997678

More details:

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

2-[4-(2-Furoyl)-1-piperazinyl]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[4-(2-Furoyl)-1-piperazinyl]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[4-(2-Furoyl)-1-pipérazinyl]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
2-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-5-nitrobenzonitrile
849516-63-8 [RN]
Benzonitrile, 2-[4-(2-furanylcarbonyl)-1-piperazinyl]-5-nitro- [ACD/Index Name]
2-(4-(Furan-2-carbonyl)piperazin-1-yl)-5-nitrobenzonitrile
2-[4-(2-Furoyl)piperazin-1-yl]-5-nitrobenzonitrile
2-[4-(2-furylcarbonyl)piperazino]-5-nitrobenzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07355516 [DBID]
ZINC06820830 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 563.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.4±30.1 °C
    Index of Refraction: 1.659
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.10
    ACD/KOC (pH 5.5): 207.36
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.10
    ACD/KOC (pH 7.4): 207.36
    Polar Surface Area: 106 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 74.7±5.0 dyne/cm
    Molar Volume: 226.6±5.0 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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-010  (Modified Grain method)
    Subcooled liquid VP: 5.6E-008 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):  304.2
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.344E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -13.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.7269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.1208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2046
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0733
 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):  7.47E-006 Pa (5.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9420 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  915.6
      Log Koc:  2.962 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+012  hours   (1.597E+011 days)
    Half-Life from Model Lake :  4.18E+013  hours   (1.742E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.7e-008        2.99         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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