ChemSpider 2D Image | Eflornithine | C6H12F2N2O2

Eflornithine

  • Molecular FormulaC6H12F2N2O2
  • Average mass182.169 Da
  • Monoisotopic mass182.086685 Da
  • ChemSpider ID2902

More details:



Featured data source



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

2-(Difluormethyl)ornithin [German] [ACD/IUPAC Name]
2-(Difluoromethyl)ornithine [ACD/IUPAC Name]
2-(Difluorométhyl)ornithine [French] [ACD/IUPAC Name]
67037-37-0 [RN]
a-Difluoromethylornithine
DFMO
Eflornithine [INN] [Wiki]
éflornithine [French] [INN]
Eflornithinum [Latin] [INN]
Eflornitina [Spanish] [INN]
More...

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

AIDS002149 [DBID]
AIDS-002149 [DBID]
BRN 2250529 [DBID]
C07997 [DBID]
CCRIS 3295 [DBID]
CCRIS 3718 [DBID]
CHEBI:4761 [DBID]
MDL 71782 [DBID]
NSC270295 [DBID]
NSC337250 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Eflornithine (DFMO) is a drug found to be effective in the treatment of facial hirsutism. MedChem Express
      Eflornithine (DFMO) is a drug found to be effective in the treatment of facial hirsutism.; Target: Others; Eflornithine is a suicide inhibitor, irreversibly binding to Ornithine Decarboxylase (ODC) and preventing the natural substrate ornithine from accessing the active site. MedChem Express HY-B0744
      Eflornithine (DFMO) is a drug found to be effective in the treatment of facial hirsutism.;Target: Eflornithine is a suicide inhibitor, irreversibly binding to Ornithine Decarboxylase (ODC) and preventing the natural substrate ornithine from accessing the active site. Within the active site of ODC, eflornithine undergoes decarboxylation with aid of the cofactor pyridoxal 5'-phosphate (PLP). Because of its additional difluoromethyl group in comparison to ornithine, eflornithine is able to bind to a neighboring Cys-360 residue, permanently remaining fixated within the active site. MedChem Express HY-B0744
      Others MedChem Express HY-B0744

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 163.7±27.9 °C
Index of Refraction: 1.462
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 140.9±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) =  -3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  2.56e+005
       log Kow used: -3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5076e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.22  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8572
   Biowin2 (Non-Linear Model)     :   0.8266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6179
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9553
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 7.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  2.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.000204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0512 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.14
      Log Koc:  1.520 

 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: -3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.565E+008  hours   (2.319E+007 days)
    Half-Life from Model Lake : 6.071E+009  hours   (2.53E+008 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       9.62e-005       18.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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