ChemSpider 2D Image | RU-58841 | C17H18F3N3O3

RU-58841

  • Molecular FormulaC17H18F3N3O3
  • Average mass369.338 Da
  • Monoisotopic mass369.130035 Da
  • ChemSpider ID117358

More details:






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

154992-24-2 [RN]
4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
4-[3-(4-Hydroxybutyl)-4,4-diméthyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)- [ACD/Index Name]
T5NVNV EHJ A4Q CR DCN CXFFF& E1 E1 [WLN]
[154992-24-2]
4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidaz
4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RU-58841 [DBID] [Wiki]
0D8FJQ0ADW [DBID]
RU 58841 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1680
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1680
      no pictogram Axon Medchem 1680
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1680
      Warning Axon Medchem 1680
    • Target Organs:

      Androgen Receptor antagonist TargetMol T2236
    • Bio Activity:

      ; MedChem Express HY-10561
      Androgen Receptor MedChem Express HY-10561
      Androgen Receptor TargetMol T2236
      Endocrinology/ Hormones TargetMol T2236
      RU 58841 is a specific androgen receptor antagonist or anti-androgen; RU 58841 has a dramatic effect on hair regrowth. MedChem Express
      RU 58841 is a specific androgen receptor antagonist or anti-androgen; RU 58841 has a dramatic effect on hair regrowth.;IC50 value:;Target: androgen receptor MedChem Express HY-10561
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.3±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.09
ACD/KOC (pH 5.5): 207.23
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.09
ACD/KOC (pH 7.4): 207.23
Polar Surface Area: 85 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 264.4±5.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  143.5
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3331
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7355  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1890
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2931
 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):  4.07E-009 Pa (3.05E-011 mm Hg)
  Log Koa (Koawin est  ): 12.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  738 
       Octanol/air (Koa) model:  0.787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0897 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  107.3
      Log Koc:  2.031 

 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 = -0.220 (BCF = 0.602)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.001E+009  hours   (2.084E+008 days)
    Half-Life from Model Lake : 5.456E+010  hours   (2.273E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.053           19.6         1000       
   Water     38.6            4.32e+003    1000       
   Soil      61.2            8.64e+003    1000       
   Sediment  0.0993          3.89e+004    0          
     Persistence Time: 1.92e+003 hr




                    

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