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ChemSpider 2D Image | 4-[(E)-2-Bromo-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylvinyl]phenol | C24H24BrNO2

4-[(E)-2-Bromo-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylvinyl]phenol

  • Molecular FormulaC24H24BrNO2
  • Average mass438.357 Da
  • Monoisotopic mass437.099030 Da
  • ChemSpider ID2300042
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-4-(2-Bromo-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylethenyl)phenol
4-[(E)-2-Brom-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylvinyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-2-Bromo-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylvinyl]phenol [ACD/IUPAC Name]
4-[(E)-2-Bromo-1-{4-[2-(diméthylamino)éthoxy]phényl}-2-phénylvinyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-bromo-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylethenyl)-, (E)-
Phenol, 4-[(E)-2-bromo-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]- [ACD/Index Name]
(1-(4-DIMETHYLAMINOETHOXY)PHENYL)-1-(4-HYDROXYPHENYL)-02-BROMO-02-PHENYLETHYLENE
(1-(4-Dimethylaminoethoxy)phenyl)-1-(4-hydroxyphenyl)-2-bromo-2-phenylethylene
106692-19-7 [RN]
Dmaepbp
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 530.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 274.5±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 45.52
ACD/KOC (pH 5.5): 84.36
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 1634.87
ACD/KOC (pH 7.4): 3030.00
Polar Surface Area: 33 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 334.8±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  2.589
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -12.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.0844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1141
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7505
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0623 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.335999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.980 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    :  6.427E+006
      Log Koc:  6.808 

 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 = 3.286 (BCF = 1934)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+011  hours   (1.143E+010 days)
    Half-Life from Model Lake : 2.992E+012  hours   (1.247E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.78e-005       0.44         1000       
   Water     5.42            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 3.74e+003 hr




                    

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