ChemSpider 2D Image | Nilutamide | C12H10F3N3O4

Nilutamide

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

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Featured data source



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

BPBio1_000920 [DBID]
BRN 0841906 [DBID]
BSPBio_000836 [DBID]
BSPBio_003325 [DBID]
C021277 [DBID]
C08164 [DBID]
D00965 [DBID]
DivK1c_006998 [DBID]
EU-0100879 [DBID]
KBio1_001942 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 093888
      L02BB02 Wikidata Q3877030
    • Target Organs:

      Androgen Receptor antagonist TargetMol T0272
    • Compound Source:

      synthetic Microsource [01504152]
    • Bio Activity:

      Androgen receptor TargetMol T0272
      Androgen receptor antagonist. Orally active Tocris Bioscience 1759
      Antineoplastic agent; Zerenex Molecular [ZBioX-0063]
      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

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




                    

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