ChemSpider 2D Image | 4-(1-Chloro-2-{4-[2-(diethylamino)ethoxy]phenyl}-2-phenylethyl)-2-methoxyphenol | C27H32ClNO3

4-(1-Chloro-2-{4-[2-(diethylamino)ethoxy]phenyl}-2-phenylethyl)-2-methoxyphenol

  • Molecular FormulaC27H32ClNO3
  • Average mass454.001 Da
  • Monoisotopic mass453.207062 Da
  • ChemSpider ID20100053

More details:






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

4-(1-Chlor-2-{4-[2-(diethylamino)ethoxy]phenyl}-2-phenylethyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(1-Chloro-2-{4-[2-(diethylamino)ethoxy]phenyl}-2-phenylethyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(1-Chloro-2-{4-[2-(diéthylamino)éthoxy]phényl}-2-phényléthyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[1-chloro-2-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethyl]-2-methoxy- [ACD/Index Name]
1-(4-(2-(diethylamino)ethoxy)phenyl)-1-(phenyl)-2-(3-methoxy-4-hydroxyphenyl)-2-chloroethane
1-(4-(2-(diethylamino)ethoxy)-phenyl)-1-(phenyl)-2-(3-methoxy-4-hydroxyphenyl)-2-chloroethane
117095-65-5 [RN]
Phenol,4-[1-chloro-2-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]-2-methoxy-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 9.66
ACD/KOC (pH 5.5): 23.85
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 77.76
ACD/KOC (pH 7.4): 191.92
Polar Surface Area: 42 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 395.1±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 2.76E-010 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):  0.0812
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7771
   Biowin2 (Non-Linear Model)     :   0.5665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6552  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0104
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9267
 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):  3.68E-008 Pa (2.76E-010 mm Hg)
  Log Koa (Koawin est  ): 18.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.5 
       Octanol/air (Koa) model:  1.08E+006 
   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 = 172.9108 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.744E+007
      Log Koc:  7.241 

 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 = 4.030 (BCF = 1.072e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+011  hours   (6.786E+009 days)
    Half-Life from Model Lake : 1.777E+012  hours   (7.403E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       3.82e-005       1.48         1000       
   Water     1.05            4.32e+003    1000       
   Soil      58.7            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.34e+004 hr




                    

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