ChemSpider 2D Image | 2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]-2-iodophenoxy}-N,N-dimethylethanamine | C26H28INO

2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]-2-iodophenoxy}-N,N-dimethylethanamine

  • Molecular FormulaC26H28INO
  • Average mass497.411 Da
  • Monoisotopic mass497.121552 Da
  • ChemSpider ID2299944
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]-2-iodophenoxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphényl-1-butén-1-yl]-2-iodophénoxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]-2-iodphenoxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)-2-iodophenoxy)-N,N-dimethyl-, (Z)-
Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]-2-iodophenoxy]-N,N-dimethyl- [ACD/Index Name]
76070-10-5 [RN]
Iodotamoxifen

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.7±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.03
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 671.57
ACD/KOC (pH 5.5): 592.17
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 25913.67
ACD/KOC (pH 7.4): 22849.83
Polar Surface Area: 12 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 378.3±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.003165
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00080648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0651
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7861  (months      )
   Biowin4 (Primary Survey Model) :   2.8019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0257
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.3849 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+007
      Log Koc:  7.103 

 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 = 4.167 (BCF = 1.467e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+007  hours   (5.232E+005 days)
    Half-Life from Model Lake :  1.37E+008  hours   (5.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000143        0.0138       1000       
   Water     1.46            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.64e+003 hr




                    

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