ChemSpider 2D Image | 2-{4-[(E)-2-Bromo-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamine | C26H28BrNO

2-{4-[(E)-2-Bromo-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamine

  • Molecular FormulaC26H28BrNO
  • Average mass450.411 Da
  • Monoisotopic mass449.135406 Da
  • ChemSpider ID2301356
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{4-[(E)-2-Brom-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(E)-2-Bromo-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{4-[(E)-2-Bromo-1,2-diphénylvinyl]phénoxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-(4-(2-bromo-1,2-diphenylethenyl)phenoxy)-N,N-diethyl-, (E)-
Ethanamine, 2-[4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy]-N,N-diethyl- [ACD/Index Name]
2-(4-(2-Bromo-1,2-diphenylvinyl)phenoxy)triethylamine
2-(p-(2-Bromo-1,2-diphenylvinyl)phenoxy)triethylamine
62040-71-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 165.42
ACD/KOC (pH 5.5): 182.17
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 1345.79
ACD/KOC (pH 7.4): 1482.06
Polar Surface Area: 12 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 369.4±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.03223
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069031 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 :   7.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.873E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6698
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9638  (months      )
   Biowin4 (Primary Survey Model) :   3.0322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6565
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 15.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.5999 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 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
   Fraction sorbed to airborne particulates (phi): 0.983 (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 = 4.412 (BCF = 2.585e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+007  hours   (6.83E+005 days)
    Half-Life from Model Lake : 1.788E+008  hours   (7.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0033          0.451        1000       
   Water     1.7             1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

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