ChemSpider 2D Image | 1-[(E)-{[5-(4-Azidophenyl)-2-furyl]methylene}amino]-2,4-imidazolidinedione | C14H10N6O3

1-[(E)-{[5-(4-Azidophenyl)-2-furyl]methylene}amino]-2,4-imidazolidinedione

  • Molecular FormulaC14H10N6O3
  • Average mass310.268 Da
  • Monoisotopic mass310.081451 Da
  • ChemSpider ID8623503

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-{[5-(4-Azidophenyl)-2-furyl]methylen}amino]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-[(E)-{[5-(4-Azidophenyl)-2-furyl]methylene}amino]-2,4-imidazolidinedione [ACD/IUPAC Name]
1-[(E)-{[5-(4-Azidophényl)-2-furyl]méthylène}amino]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 1-[[(1E)-[5-(4-azidophenyl)-2-furanyl]methylene]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511957/

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.78
ACD/KOC (pH 5.5): 335.71
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 16.06
ACD/KOC (pH 7.4): 226.75
Polar Surface Area: 87 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-018  (Modified Grain method)
    Subcooled liquid VP: 4.95E-015 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):  1e+006
       log Kow used: -4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.57  (KowWin est)
  Log Kaw used:  -17.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5994
   Biowin2 (Non-Linear Model)     :   0.1960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2611
 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):  6.6E-013 Pa (4.95E-015 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+006 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7876 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 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    :  436.7
      Log Koc:  2.640 

 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: -4.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+016  hours   (4.598E+014 days)
    Half-Life from Model Lake : 1.204E+017  hours   (5.016E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000661        2.8          1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr

Click to predict properties on the Chemicalize site


Advertisement