ChemSpider 2D Image | Letrozole | C17H11N5

Letrozole

  • Molecular FormulaC17H11N5
  • Average mass285.303 Da
  • Monoisotopic mass285.101440 Da
  • ChemSpider ID3765

More details:

Featured data source
The Merck Index Online

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

1-[Bis(4-cyanophenyl)methyl]-1,2,4-triazole
4,4'-(1H-1,2,4-Triazol-1-ylmethandiyl)dibenzolcarbonitril [German]
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile
4,4'-(1H-1,2,4-triazol-1-ylméthanediyl)dibenzonitrile [French]
4,4'-(1H-1,2,4-Triazol-1-ylmethylen)dibenzonitril [German] [ACD/IUPAC Name]
4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bisbenzonitrile
4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile [ACD/IUPAC Name]
4,4'-(1H-1,2,4-Triazol-1-ylméthylène)dibenzonitrile [French] [ACD/IUPAC Name]
4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile
9005-80-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DI4957000 [DBID]
7LKK855W8I [DBID]
BPBio1_001331 [DBID]
BR-59607 [DBID]
BSPBio_001209 [DBID]
C08163 [DBID]
CCRIS 4693 [DBID]
cddm-l330100 [DBID]
CGS 20267 [DBID]
CGS 20267 | [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Nitrile; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Aromatase Inhibitor Toxin, Toxin-Target Database T3D4803

    • Safety:

      L02BG04 Wikidata Q194974

    • Target Organs:

      Aromatase Inhibitor TargetMol T1590

    • Bio Activity:

      Aromatase TargetMol T1590
      Cytochrome P450 Tocris Bioscience 4382
      Endocrinology/ Hormones TargetMol T1590
      Enzymes Tocris Bioscience 4382
      Letrozole(CGS-20267) is an oral non-steroidal aromatase inhibitor that has been introduced for the adjuvant. MedChem Express
      Potent, reversible non-steroidal aromatase inhibitor Tocris Bioscience 4382
      Potent, reversible non-steroidal aromatase inhibitor (IC50 = 11.5 nM). Displays antitumor effects in several animal models. Suppresses the endogenous aromatase-induced proliferation of MCF-7 cells. Tocris Bioscience 4382
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.50
ACD/KOC (pH 5.5): 382.80
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.51
ACD/KOC (pH 7.4): 382.88
Polar Surface Area: 78 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 234.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  102.8
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2257
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0851
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 11.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.0504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6736 E-12 cm3/molecule-sec
      Half-Life =     2.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.474E+005
      Log Koc:  5.651 

 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 = 1.011 (BCF = 10.25)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.995E+007  hours   (2.081E+006 days)
    Half-Life from Model Lake : 5.449E+008  hours   (2.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000704        69.9         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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