ChemSpider 2D Image | 1-(p-(beta-Diethylaminoethoxy)phenyl)-1,2-diphenylethylene | C26H29NO

1-(p-(β-Diethylaminoethoxy)phenyl)-1,2-diphenylethylene

  • Molecular FormulaC26H29NO
  • Average mass371.515 Da
  • Monoisotopic mass371.224915 Da
  • ChemSpider ID4897111
  • Double-bond stereo - Double-bond stereo


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

1-(p-(β-Diethylaminoethoxy)phenyl)-1,2-diphenylethylene
2-{4-[(E)-1,2-Diphenylvinyl]phenoxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(E)-1,2-Diphenylvinyl]phenoxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{4-[(E)-1,2-Diphénylvinyl]phénoxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[4-[(E)-1,2-diphenylethenyl]phenoxy]-N,N-diethyl- [ACD/Index Name]
19957-52-9 [RN]
2-(4-(1,2-Diphenylethenyl)phenoxy)-N,N-diethylethanamine
2-(4-(1,2-Diphenylvinyl)phenoxy)-N,N-diethylethanamine
40297-42-5 [RN]
Deschloro Clomiphene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Eipw 103 [DBID]
Eipw-103 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 140.9±27.7 °C
Index of Refraction: 1.597
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 63.61
ACD/KOC (pH 5.5): 91.77
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 492.71
ACD/KOC (pH 7.4): 710.81
Polar Surface Area: 12 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 352.9±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  0.2162
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.648E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.7952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.1106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0370
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0891
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.8999 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.779E+006
      Log Koc:  6.943 

 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 = 4.110 (BCF = 1.287e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.97E+006  hours   (1.237E+005 days)
    Half-Life from Model Lake :  3.24E+007  hours   (1.35E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00088         0.0841       1000       
   Water     2.32            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.2e+003 hr




                    

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