ChemSpider 2D Image | Nilutamide | C12H10F3N3O4

Nilutamide

  • Molecular FormulaC12H10F3N3O4
  • Average mass317.221 Da
  • Monoisotopic mass317.062347 Da
  • ChemSpider ID4337

More details:

Featured data source
The Merck Index Online

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

1-(3'-Trifluoromethyl-4'-nitrophenyl)-4,4-dimethylimidazolidine-2,5-dione
2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5,5-Dimethyl-3-[4-nitro-3-(trifluormethyl)phenyl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-[4-nitro-3-(trifluormethyl)phenyl]imidazolidin-2,4-dion
5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-imidazolidinedione [ACD/IUPAC Name]
5,5-Diméthyl-3-[4-nitro-3-(trifluorométhyl)phényl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
5,5-diméthyl-3-[4-nitro-3-(trifluorométhyl)phényl]imidazolidine-2,4-dione
51G6I8B902
5-24-05-00358 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NI9453300 [DBID]
RU-23908 [DBID]
BPBio1_000920 [DBID]
BRN 0841906 [DBID]
BSPBio_000836 [DBID]
BSPBio_003325 [DBID]
C021277 [DBID]
C08164 [DBID]
D00965 [DBID]
DivK1c_006998 [DBID]
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  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 25 mM in ethanol and to 25 mM in DMSO Tocris Bioscience 1759
      Soluble to 25 mM in ethanol with gentle warming and to 25 mM in DMSO Tocris Bioscience 1759
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Organofluoride; Amide; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Androgen Antagonist Toxin, Toxin-Target Database T3D4783

    • Safety:

      L02BB02 Wikidata Q3877030

    • Target Organs:

      Androgen Receptor antagonist TargetMol T0272

    • Bio Activity:

      Androgen receptor TargetMol T0272
      Androgen receptor antagonist. Orally active Tocris Bioscience 1759
      Endocrinology/ Hormones TargetMol T0272
      Non-steroidal and silent antiandrogen. Binds to androgen receptors and also inhibits androgen biosynthesis in vitro. In rats in vivo it inhibits androgen-induced prostate weight increase and inhibits negative androgen-dependent gonadotropin feedback leading to an increase in luteinising hormone and testosterone. Orally active. Tocris Bioscience 1759

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.524
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.66
ACD/KOC (pH 5.5): 393.02
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 18.34
ACD/KOC (pH 7.4): 242.98
Polar Surface Area: 95 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 216.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-007 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):  91.31
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.308E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4129
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1576
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 9.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.0757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2956 E-12 cm3/molecule-sec
      Half-Life =     8.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.4
      Log Koc:  2.647 

 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 = 0.776 (BCF = 5.976)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+006  hours   (8.904E+004 days)
    Half-Life from Model Lake : 2.331E+007  hours   (9.713E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0275          198          1000       
   Water     25.7            4.32e+003    1000       
   Soil      74.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


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