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ChemSpider 2D Image | 4-{Bis[4-(dimethylamino)phenyl]methyl}phenol | C23H26N2O

4-{Bis[4-(dimethylamino)phenyl]methyl}phenol

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID191817

More details:






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

4-{Bis[4-(dimethylamino)phenyl]methyl}phenol [ACD/IUPAC Name]
4-{Bis[4-(dimethylamino)phenyl]methyl}phenol [German] [ACD/IUPAC Name]
4-{Bis[4-(diméthylamino)phényl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[bis[4-(dimethylamino)phenyl]methyl]- [ACD/Index Name]
α,α-Bis(p-Dimethylaminophenyl)-p-cresol
(4-hydroxyphenyl)bis(4-dimethylaminophenyl)methane
1OM
4-[Bis-(4-dimethylamino-phenyl)-methyl]-phenol
4-hydroxy-4',4''-(dimethylamino)triphenylmethane
652-46-0 [RN]
More...

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

AIDS019208 [DBID]
AIDS-019208 [DBID]
NSC4967 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tertiary amino compound in which the <ital>para</ital> positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. ChEBI CHEBI:76210
      A tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76210

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 260.5±28.8 °C
Index of Refraction: 1.639
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1592.81
ACD/KOC (pH 5.5): 5163.91
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4158.31
ACD/KOC (pH 7.4): 13481.30
Polar Surface Area: 27 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 307.1±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-008 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):  0.826
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3426
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9054  (months      )
   Biowin4 (Primary Survey Model) :   2.7430  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3336
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7777
 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):  4.79E-006 Pa (3.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1392 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.348E+005
      Log Koc:  5.971 

 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 = 3.336 (BCF = 2168)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+009  hours   (4.452E+007 days)
    Half-Life from Model Lake : 1.166E+010  hours   (4.857E+008 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       0.000119        1.24         1000       
   Water     5.17            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.83e+003 hr




                    

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