ChemSpider 2D Image | 1-{4-[2-(Diethylamino)ethoxy]phenyl}-1,2-diphenyl-2-(4-pyridinyl)ethanol | C31H34N2O2

1-{4-[2-(Diethylamino)ethoxy]phenyl}-1,2-diphenyl-2-(4-pyridinyl)ethanol

  • Molecular FormulaC31H34N2O2
  • Average mass466.614 Da
  • Monoisotopic mass466.262024 Da
  • ChemSpider ID118489

More details:

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

1-{4-[2-(Diethylamino)ethoxy]phenyl}-1,2-diphenyl-2-(4-pyridinyl)ethanol [ACD/IUPAC Name]
1-{4-[2-(Diethylamino)ethoxy]phenyl}-1,2-diphenyl-2-(4-pyridinyl)ethanol [German] [ACD/IUPAC Name]
1-{4-[2-(Diéthylamino)éthoxy]phényl}-1,2-diphényl-2-(4-pyridinyl)éthanol [French] [ACD/IUPAC Name]
4-Pyridineethanol, α-(4-(2-(diethylamino)ethoxy)phenyl)-α,β-diphenyl-
4-Pyridineethanol, α-[4-[2-(diethylamino)ethoxy]phenyl]-α,β-diphenyl- [ACD/Index Name]
1-(4-(2-(Diethylamino)ethoxy)phenyl)-1,2-diphenyl-2-(pyridin-4-yl)ethanol
1-(4-Diethylaminoethoxyphenyl)-1,2-di(phenyl)-2-(4-pyridyl)ethanol
1-(4-DIETHYLAMINOETHOXYPHENYL)-1,2-DI(PHENYL)-2-(PYRIDIN-4-YL)ETHANOL
56501-75-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 37.40
ACD/KOC (pH 7.4): 113.12
Polar Surface Area: 46 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 415.3±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-015  (Modified Grain method)
    Subcooled liquid VP: 8.19E-013 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):  1.535
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7327  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1949
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1718
 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):  1.09E-010 Pa (8.19E-013 mm Hg)
  Log Koa (Koawin est  ): 21.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  5.31E+008 
   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 = 164.2256 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.636E+007
      Log Koc:  7.214 

 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 = 3.979 (BCF = 9538)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.3E+013  hours   (3.875E+012 days)
    Half-Life from Model Lake : 1.014E+015  hours   (4.227E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       2.53e-005       1.56         1000       
   Water     1.11            4.32e+003    1000       
   Soil      59.5            8.64e+003    1000       
   Sediment  39.4            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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