ChemSpider 2D Image | 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile | C18H15FN4O

4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

  • Molecular FormulaC18H15FN4O
  • Average mass322.336 Da
  • Monoisotopic mass322.122986 Da
  • ChemSpider ID4591870

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
4-[(1S,2R)-3-(4-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile [ACD/IUPAC Name]
4-[(1S,2R)-3-(4-Fluorophényl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile [French] [ACD/IUPAC Name]
4-[(1S,2R)-3-(4-Fluorphenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]- [ACD/Index Name]
160146-17-8 [RN]
4-[(1R,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
Finrozole [INN] [Wiki]
FNZ
MPV-2213ad
More...

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

CHEBI:42665 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triazole that is benzonitrile substituted by a (1<stereo>S</stereo>,2<stereo>R</stereo>)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. ChEBI CHEBI:42665
      A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. ChEBI CHEBI:42665

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.3±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.74
ACD/KOC (pH 5.5): 733.73
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.78
ACD/KOC (pH 7.4): 734.12
Polar Surface Area: 75 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 254.0±7.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  51.54
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0826  (months      )
   Biowin4 (Primary Survey Model) :   3.3919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0306
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  8.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8401 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.859E+004
      Log Koc:  4.586 

 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 = 0.436 (BCF = 2.727)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.826E+009  hours   (2.844E+008 days)
    Half-Life from Model Lake : 7.446E+010  hours   (3.103E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000385        14.4         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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