ChemSpider 2D Image | MFCD03142099 | C22H17N3O6

MFCD03142099

  • Molecular FormulaC22H17N3O6
  • Average mass419.387 Da
  • Monoisotopic mass419.111725 Da
  • ChemSpider ID2186219

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)- [ACD/Index Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-5-(3-nitrophenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(5-méthyl-2-furoyl)-5-(3-nitrophényl)-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
432015-22-0 [RN]
MFCD03142099
3-Hydroxy-4-(5-methylfuran-2-carbonyl)-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
3-Hydroxy-4-(5-methyl-furan-2-carbonyl)-5-(3-nitro-phenyl)-1-pyridin-3-ylmethyl-1,5-dihydro-pyrrol-2-one
3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-(3-nitrophenyl)-1-(3-pyridylmethyl)-3-pyrrolin-2-one
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 676.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.65
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 286.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-017  (Modified Grain method)
    Subcooled liquid VP: 2.08E-014 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):  1376
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -17.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5187
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8970  (months      )
   Biowin4 (Primary Survey Model) :   3.3597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2930
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8642
 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):  2.77E-012 Pa (2.08E-014 mm Hg)
  Log Koa (Koawin est  ): 18.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+006 
       Octanol/air (Koa) model:  2.25E+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 = 135.3763 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.169E+004
      Log Koc:  4.068 

 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 = -0.515 (BCF = 0.3055)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+016  hours   (8.78E+014 days)
    Half-Life from Model Lake : 2.299E+017  hours   (9.578E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.51e-005       1.76         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement