ChemSpider 2D Image | Clomifene | C26H28ClNO

Clomifene

  • Molecular FormulaC26H28ClNO
  • Average mass405.960 Da
  • Monoisotopic mass405.185944 Da
  • ChemSpider ID2698

More details:

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

2-[4-(2-Chlor-1,2-diphenylvinyl)phenoxy]-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-[4-(2-Chloro-1,2-diphenylvinyl)phenoxy]-N,N-diethylethanamine [ACD/IUPAC Name]
2-[4-(2-Chloro-1,2-diphénylvinyl)phénoxy]-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
2-{4-[(Z)-2-Chlor-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(Z)-2-Chloro-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{4-[(Z)-2-Chloro-1,2-diphénylvinyl]phénoxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
213-008-6 [EINECS]
Clomifene [INN] [Wiki]
clomifène [French] [INN]
clomifeno [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS155929 [DBID]
AIDS-155929 [DBID]
DivK1c_000462 [DBID]
KBio1_000462 [DBID]
KBio2_000541 [DBID]
KBio2_003109 [DBID]
KBio2_005677 [DBID]
KBio3_001273 [DBID]
KBioGR_000848 [DBID]
KBioSS_000541 [DBID]
More...
  • Miscellaneous

    • Toxicity:

      Drug; Metabolite; Fertility Agent, Female; Synthetic Compound; Estrogen Antagonist; Selective Estrogen Receptor Modulator Toxin, Toxin-Target Database T3D4976

    • Safety:

      G03GB02 Wikidata Q418730

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 126.57
ACD/KOC (pH 5.5): 150.40
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 1029.73
ACD/KOC (pH 7.4): 1223.64
Polar Surface Area: 12 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 367.6±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 6.33E-008 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):  0.05038
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6257
   Biowin2 (Non-Linear Model)     :   0.2718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8599  (months      )
   Biowin4 (Primary Survey Model) :   2.9603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0303
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.0999 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.243202 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.162 Min
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+007
      Log Koc:  7.171 

 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 = 4.489 (BCF = 3.081e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.305E+006  hours   (1.794E+005 days)
    Half-Life from Model Lake : 4.697E+007  hours   (1.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00334         0.449        1000       
   Water     1.63            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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