ChemSpider 2D Image | 4-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]-3-methylphenol | C27H31NO2

4-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]-3-methylphenol

  • Molecular FormulaC27H31NO2
  • Average mass401.540 Da
  • Monoisotopic mass401.235474 Da
  • ChemSpider ID2299832

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]-3-methylphenol [German] [ACD/IUPAC Name]
4-[(1E)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenyl-1-buten-1-yl]-3-methylphenol [ACD/IUPAC Name]
4-[(1E)-1-{4-[2-(Diméthylamino)éthoxy]phényl}-2-phényl-1-butén-1-yl]-3-méthylphénol [French] [ACD/IUPAC Name]
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-3-methylphenol
Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-3-methyl-, (E)-
Phenol, 4-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-3-methyl- [ACD/Index Name]
2-Methyl-4-hydroxytamoxifen
4-{1-[4-(2-Dimethylamino-ethoxy)-phenyl]-2-phenyl-but-1-enyl}-3-methyl-phenol
96474-35-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL289582/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 123.18
ACD/KOC (pH 5.5): 171.09
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 4343.53
ACD/KOC (pH 7.4): 6032.66
Polar Surface Area: 33 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 370.9±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.4215
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7816
   Biowin2 (Non-Linear Model)     :   0.6495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0024  (months      )
   Biowin4 (Primary Survey Model) :   3.0336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4395
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 18.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  2.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.1642 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.979 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.053E+007
      Log Koc:  7.312 

 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 = 4.205 (BCF = 1.602e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+010  hours   (9.492E+008 days)
    Half-Life from Model Lake : 2.485E+011  hours   (1.036E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       6.54e-005       0.0138       1000       
   Water     1.91            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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