ChemSpider 2D Image | Ethamoxytriphetol | C27H33NO3

Ethamoxytriphetol

  • Molecular FormulaC27H33NO3
  • Average mass419.556 Da
  • Monoisotopic mass419.246033 Da
  • ChemSpider ID5987

More details:

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

Ethamoxytriphetol
{1-[4-(2-Diethylaminoethoxy)phenyl]-1-phenyl-2-(p-anisyl)ethanol}
1-(4-(2-(Diethylamino)ethoxy)phenyl)-2-(4-methoxyphenyl)-1-phenylethanol
1-[4-(2-diethylaminoethoxy)phenyl]-1-phenyl-2-(p-anisyl)ethanol
1-[p-(2-Diethylaminoethoxy)phenyl]-1-phenyl-2-(p-anisyl)ethanol
1-[p-(2-Diethylaminoethoxy)phenyl]-1-phenyl-2-(p-methoxyphenyl)ethanol
1-[p-(2-Diethylaminoethoxy)phenyl]-2-(p-methoxyphenyl)-1-phenylethanol
1-{4-[2-(Diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethanol [ACD/IUPAC Name]
1-{4-[2-(Diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethanol [German] [ACD/IUPAC Name]
1-{4-[2-(Diéthylamino)éthoxy]phényl}-2-(4-méthoxyphényl)-1-phényléthanol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-50793 [DBID]
AIDS124275 [DBID]
AIDS-124275 [DBID]
BRN 2017765 [DBID]
C14596 [DBID]
MER 25 [DBID]
MER-25 [DBID]
NCI60_001651 [DBID]
NSC 19857 [DBID]
NSC19857 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 19.14
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 56.04
ACD/KOC (pH 7.4): 150.77
Polar Surface Area: 42 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 382.2±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.51E-011 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):  0.3119
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083677 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 :   7.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.894E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -12.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6052
   Biowin2 (Non-Linear Model)     :   0.4944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4959
 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):  7.35E-009 Pa (5.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  4.03E+005 
   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 = 181.9274 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 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    :  2.923E+005
      Log Koc:  5.466 

 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 = 3.698 (BCF = 4994)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+011  hours   (6.541E+009 days)
    Half-Life from Model Lake : 1.712E+012  hours   (7.135E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.000199        1.41         1000       
   Water     1.61            4.32e+003    1000       
   Soil      65.7            8.64e+003    1000       
   Sediment  32.7            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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