ChemSpider 2D Image | Deferasirox | C21H15N3O4

Deferasirox

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID4591431
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-yliden)-1,2,4-triazolidin-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(3Z,5E)-3,5-bis(6-oxo-2,4-cyclohexadién-1-ylidène)-1,2,4-triazolidin-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3Z,5E)-3,5-bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]- [ACD/Index Name]
deferasiroxum [Latin] [INN]
Exjade [Trade name]
1044764-54-6 [RN]
4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid
4-((3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03669 [DBID]
ICL 670 [DBID]
ICL670A [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 651.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 347.5±34.3 °C
Index of Refraction: 1.720
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.07
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 253.5±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.06E-011 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):  1005
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Hydrazines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.386E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -15.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.5825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4747
 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):  9.41E-009 Pa (7.06E-011 mm Hg)
  Log Koa (Koawin est  ): 15.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  319 
       Octanol/air (Koa) model:  2.4E+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 = 205.9855 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 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    :  201.1
      Log Koc:  2.303 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.856E+013  hours   (3.273E+012 days)
    Half-Life from Model Lake : 8.571E+014  hours   (3.571E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.31e-006       1.14         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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