ChemSpider 2D Image | Tamoxifen | C26H29NO

Tamoxifen

  • Molecular FormulaC26H29NO
  • Average mass371.515 Da
  • Monoisotopic mass371.224915 Da
  • ChemSpider ID2015313
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

Tamoxifen [Wiki]
(Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
[Z]-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine
10540-29-1 [RN]
1-p-b-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphényl-1-butén-1-yl]phénoxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

094ZI81Y45 [DBID]
CHEBI:41774 [DBID]
AIDS008877 [DBID]
AIDS-008877 [DBID]
C07108 [DBID]
CCRIS 3275 [DBID]
CHEBI:9396 [DBID]
HSDB 6782 [DBID]
ICI 47699 [DBID]
NCGC00024928-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR001491671]
    • Safety:

      Danger Biosynth W-108788
      GHS08 Biosynth W-108788
      H350; H360; H362 Biosynth W-108788
      L02BA01 Wikidata Q412178
      P201; P263; P308+P313 Biosynth W-108788
    • Therapeutical Effect:

      Estrogen Antagonists,Selective Estrogen Receptor Modulators,Bone Density Conservation Agents Sean Ekins
    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 6342
      Estrogen receptor partial agonist/antagonist Tocris Bioscience 6342
      Estrogen Receptor/ERR MedChem Express HY-13757A
      Nuclear Receptors Tocris Bioscience 6342
      Others MedChem Express HY-13757A
      Selective estrogen receptor modulator (SERM). Exhibits antiestrogenic effects in mammary tissue and estrogen-like effects in bone. Anticancer. Tamoxifen citrate (Cat.No. 0999) is also available. Tocris Bioscience 6342
      Tamoxifen(ICI-46474) is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. MedChem Express
      Tamoxifen(ICI-46474) is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen.; Target: Estrogen receptor; Tamoxifen displays antitumor effect due to its antiestrogenic activity (ER). MedChem Express HY-13757A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 482.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 140.0±27.7 °C
Index of Refraction: 1.582
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 129.29
ACD/KOC (pH 5.5): 175.90
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 4446.65
ACD/KOC (pH 7.4): 6049.44
Polar Surface Area: 12 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 356.2±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-008  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 1.73E-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):  0.1936
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.737E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -7.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.7952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.1106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1212
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9239 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.668E+006
      Log Koc:  6.885 

 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 = 4.153 (BCF = 1.422e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+006  hours   (1.047E+005 days)
    Half-Life from Model Lake : 2.742E+007  hours   (1.142E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.000148        0.0138       1000       
   Water     2.24            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.21e+003 hr




                    

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