ChemSpider 2D Image | 2-({(2S,4E)-4-[(4-Nitrophenyl)hydrazono]-5-oxotetrahydro-2-furanyl}methyl)-1H-isoindole-1,3(2H)-dione | C19H14N4O6

2-({(2S,4E)-4-[(4-Nitrophenyl)hydrazono]-5-oxotetrahydro-2-furanyl}methyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC19H14N4O6
  • Average mass394.338 Da
  • Monoisotopic mass394.091339 Da
  • ChemSpider ID5438737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(2S,4E)-tetrahydro-4-[2-(4-nitrophenyl)hydrazinylidene]-5-oxo-2-furanyl]methyl]- [ACD/Index Name]
2-({(2S,4E)-4-[(4-Nitrophenyl)hydrazono]-5-oxotetrahydro-2-furanyl}methyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-({(2S,4E)-4-[(4-Nitrophenyl)hydrazono]-5-oxotetrahydro-2-furanyl}methyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-({(2S,4E)-4-[(4-Nitrophényl)hydrazono]-5-oxotétrahydro-2-furanyl}méthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

ZINC04065164 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 585.8±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.1±31.8 °C
Index of Refraction: 1.735
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.93
ACD/KOC (pH 5.5): 555.41
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.90
ACD/KOC (pH 7.4): 555.08
Polar Surface Area: 134 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 248.1±7.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  30.21
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4289
   Biowin2 (Non-Linear Model)     :   0.2650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1576
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0241
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 15.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  2.26E+003 
   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 =  29.7006 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  618.5
      Log Koc:  2.791 

 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 = 0.788 (BCF = 6.145)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+012  hours   (2.144E+011 days)
    Half-Life from Model Lake : 5.612E+013  hours   (2.338E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00342         8.64         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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