ChemSpider 2D Image | (3E)-4-{4-[2-(Dimethylamino)ethoxy]phenyl}-3,4-diphenyl-3-buten-1-ol | C26H29NO2

(3E)-4-{4-[2-(Dimethylamino)ethoxy]phenyl}-3,4-diphenyl-3-buten-1-ol

  • Molecular FormulaC26H29NO2
  • Average mass387.514 Da
  • Monoisotopic mass387.219818 Da
  • ChemSpider ID5016236

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-{4-[2-(Dimethylamino)ethoxy]phenyl}-3,4-diphenyl-3-buten-1-ol [ACD/IUPAC Name]
(3E)-4-{4-[2-(Dimethylamino)ethoxy]phenyl}-3,4-diphenyl-3-buten-1-ol [German] [ACD/IUPAC Name]
(3E)-4-{4-[2-(Diméthylamino)éthoxy]phényl}-3,4-diphényl-3-butén-1-ol [French] [ACD/IUPAC Name]
(γE)-γ-[[4-[2-(Dimethylamino)ethoxy]phenyl]phenylmethylene]benzenepropanol
97151-04-7 [RN]
Benzenepropanol, γ-[[4-[2-(dimethylamino)ethoxy]phenyl]phenylmethylene]-, (γE)- [ACD/Index Name]
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-1-ol
(E)-4-(4-(2-(dimethylamino)ethoxy)phenyl)-3,4-diphenylbut-3-en-1-ol
cis-?-Hydroxy Tamoxifen
cis-β-Hydroxy tamoxifen
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 17.80
ACD/KOC (pH 5.5): 42.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 619.95
ACD/KOC (pH 7.4): 1486.80
Polar Surface Area: 33 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 353.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 8.22E-011 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):  2.752
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2339  (months      )
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  1.1E-008 Pa (8.22E-011 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1323 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.278E+005
      Log Koc:  5.631 

 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 = 2.375 (BCF = 237.2)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.028E+010  hours   (2.928E+009 days)
    Half-Life from Model Lake : 7.667E+011  hours   (3.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000245        0.0138       1000       
   Water     9.23            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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