ChemSpider 2D Image | Ferrostatin-1 | C15H22N2O2

Ferrostatin-1

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID3283469

More details:

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

347174-05-4 [RN]
3-Amino-4-(cyclohexylamino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-amino-4-(cyclohexylamino)-, ethyl ester [ACD/Index Name]
Ethyl 3-amino-4-(cyclohexylamino)benzoate [ACD/IUPAC Name]
Ethyl-3-amino-4-(cyclohexylamino)benzoat [German] [ACD/IUPAC Name]
Ferrostatin-1
Ferrostatin 1
[347174-05-4] [RN]
3-amino-4-(cyclohexylamino)-benzoic acid, ethyl ester
3-Amino-4-cyclohexylamino benzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An ethyl ester resulting from the formal condensation of the carboxy group of 3-amino-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis, a distinct non-apoptotic fo rm of cell death caused by lipid peroxidation. It is also a radical-trapping antioxidant and has the ability to reduce the accumulation of lipid peroxides and chain-carrying peroxyl radicals. ChEBI CHEBI:173086

    • Bio Activity:

      Apoptosis Tocris Bioscience 5180
      Cell Biology Tocris Bioscience 5180
      Other Apoptosis Tocris Bioscience 5180
      Selective inhibitor of erastin induced ferroptosis Tocris Bioscience 5180
      Selective inhibitor of erastin induced ferroptosis (EC50 = 60 nM). Specifically inhibits Ras selective lethal compound -induced death, but not cell death induced by other oxidative lethal compounds an d apoptosis-inducing agents. Inhibits ferroptosis in cancer cells; also inhibits glutamate-induced cell death in organotypic rat brain slices. Prevents erastin induced accumulation of cytosolic and li pid reactive oxygen species. Tocris Bioscience 5180
      Selective inhibitor of erastin induced ferroptosis (EC50 = 60 nM). Specifically inhibits Ras selective lethal compound -induced death, but not cell death induced by other oxidative lethal compounds and apoptosis-inducing agents. Inhibits ferroptosis in cancer cells; also inhibits glutamate-induced cell death in organotypic rat brain slices. Prevents erastin induced accumulation of cytosolic and lipid reactive oxygen species. Tocris Bioscience 5180

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±25.9 °C
Index of Refraction: 1.595
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 221.49
ACD/KOC (pH 5.5): 1625.93
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.61
ACD/KOC (pH 7.4): 1751.61
Polar Surface Area: 64 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 228.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-005 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):  14.04
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3293
   Biowin2 (Non-Linear Model)     :   0.3891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1455
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4482
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8811 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.2
      Log Koc:  2.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.206E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.850  years  
  Kb Half-Life at pH 7:      68.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.147 (BCF = 140.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.123E+007  hours   (1.718E+006 days)
    Half-Life from Model Lake : 4.498E+008  hours   (1.874E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000178        3.38         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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