ChemSpider 2D Image | 1,1-Bis(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]ethanol | C22H21Cl2NO2

1,1-Bis(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]ethanol

  • Molecular FormulaC22H21Cl2NO2
  • Average mass402.314 Da
  • Monoisotopic mass401.094940 Da
  • ChemSpider ID1227947

More details:

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

1,1-Bis(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]ethanol [ACD/IUPAC Name]
1,1-Bis(4-chlorophényl)-2-[(4-méthoxybenzyl)amino]éthanol [French] [ACD/IUPAC Name]
1,1-Bis(4-chlorphenyl)-2-[(4-methoxybenzyl)amino]ethanol [German] [ACD/IUPAC Name]
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-[[[(4-methoxyphenyl)methyl]amino]methyl]- [ACD/Index Name]
1,1-bis(4-chlorophenyl)-2-(p-anisylamino)ethanol
1,1-bis(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]-1-ethanol
1,1-bis(4-chlorophenyl)-2-{[(4-methoxyphenyl)methyl]amino}ethan-1-ol
321432-84-2 [RN]
MFCD00215295 [MDL number]

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

MLS000325709 [DBID]
SMR000169688 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 299.6±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 110.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 34.87
    ACD/KOC (pH 5.5): 83.80
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 1732.03
    ACD/KOC (pH 7.4): 4162.71
    Polar Surface Area: 41 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 317.6±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-012  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  1.019
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89473 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 :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2930
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6511  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0835
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1535
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  7.57E+004 
   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 = 135.1531 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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    :  1.347E+005
      Log Koc:  5.129 

 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 = 3.332 (BCF = 2146)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.51E+010  hours   (3.546E+009 days)
    Half-Life from Model Lake : 9.283E+011  hours   (3.868E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       8.54e-005       1.9          1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.3            8.64e+003    1000       
   Sediment  20.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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