ChemSpider 2D Image | 3-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-8-methoxy-6-nitro-2H-chromen-2-one | C21H18FN3O6

3-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-8-methoxy-6-nitro-2H-chromen-2-one

  • Molecular FormulaC21H18FN3O6
  • Average mass427.383 Da
  • Monoisotopic mass427.117950 Da
  • ChemSpider ID1045006

More details:

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

2H-1-Benzopyran-2-one, 3-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]-8-methoxy-6-nitro- [ACD/Index Name]
3-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-8-methoxy-6-nitro-2H-chromen-2-one [ACD/IUPAC Name]
3-{[4-(4-Fluorophényl)-1-pipérazinyl]carbonyl}-8-méthoxy-6-nitro-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-{[4-(4-Fluorphenyl)-1-piperazinyl]carbonyl}-8-methoxy-6-nitro-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-(4-fluorophenyl)piperazine-1-carbonyl)-8-methoxy-6-nitro-2H-chromen-2-one
3-[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBONYL]-8-METHOXY-6-NITRO-2H-CHROMEN-2-ONE
3-[4-(4-FLUOROPHENYL)PIPERAZINE-1-CARBONYL]-8-METHOXY-6-NITROCHROMEN-2-ONE
714262-97-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 719.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 388.7±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.27
ACD/KOC (pH 5.5): 472.46
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.34
ACD/KOC (pH 7.4): 473.32
Polar Surface Area: 105 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 295.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  14.45
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -16.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2600
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4512  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8766
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  1.19E+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 = 108.0283 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  7243
      Log Koc:  3.860 

 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 = 0.892 (BCF = 7.795)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+015  hours   (8.49E+013 days)
    Half-Life from Model Lake : 2.223E+016  hours   (9.262E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       3.43e-008       2.01         1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr

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