ChemSpider 2D Image | F-490 | C16H14N4O4

F-490

  • Molecular FormulaC16H14N4O4
  • Average mass326.307 Da
  • Monoisotopic mass326.101501 Da
  • ChemSpider ID7845047
  • Double-bond stereo - Double-bond stereo


More details:






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

41515-09-7 [RN]
Acetamide, N-[4-[5-[(E)-[(2,4-dioxo-1-imidazolidinyl)imino]methyl]-2-furanyl]phenyl]- [ACD/Index Name]
BG5Q5GN5PO
F-490
N-[4-(5-{(E)-[(2,4-Dioxo-1-imidazolidinyl)imino]methyl}-2-furyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(5-{(E)-[(2,4-Dioxo-1-imidazolidinyl)imino]methyl}-2-furyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(5-{(E)-[(2,4-Dioxo-1-imidazolidinyl)imino]méthyl}-2-furyl)phényl]acétamide [French] [ACD/IUPAC Name]
1-((5-(p-Acetamidophenyl)-2-furanyl)methyleneamino)-2,4-imidazolidinedione
1-((5-(p-Acetamidophenyl)-2-furanyl)methyleneamino)hydantoin
Acetanilide, 4'-(5-(((2,4-dioxo-1-imidazolidinyl)imino)methyl)-2-furyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F 490 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 99.39
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 46.34
Polar Surface Area: 104 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 227.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  1506
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.873E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8023
   Biowin2 (Non-Linear Model)     :   0.7439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0723
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4709
 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):  2.29E-010 Pa (1.72E-012 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+004 
       Octanol/air (Koa) model:  1.57E+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 =  99.4176 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 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    :  1980
      Log Koc:  3.297 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.561E+013  hours   (1.484E+012 days)
    Half-Life from Model Lake : 3.885E+014  hours   (1.619E+013 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       0.000424        2.58         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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