ChemSpider 2D Image | [2-(1-Dimethylamino-ethyl)-phenyl]-diphenyl-methanol | C23H25NO

[2-(1-Dimethylamino-ethyl)-phenyl]-diphenyl-methanol

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID2130244

More details:






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

[2-(1-Dimethylamino-ethyl)-phenyl]-diphenyl-methanol
{2-[1-(Dimethylamino)ethyl]phenyl}(diphenyl)methanol [ACD/IUPAC Name]
{2-[1-(Dimethylamino)ethyl]phenyl}(diphenyl)methanol [German] [ACD/IUPAC Name]
{2-[1-(Diméthylamino)éthyl]phényl}(diphényl)méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-[1-(dimethylamino)ethyl]-α,α-diphenyl- [ACD/Index Name]
[2-[1-(dimethylamino)ethyl]phenyl]-diphenyl-methanol
{2-[1-(DIMETHYLAMINO)ETHYL]PHENYL}DIPHENYLMETHANOL

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

BAS 00681358 [DBID]
MLS000568629 [DBID]
SMR000175843 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 175.3±23.9 °C
Index of Refraction: 1.597
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 8.94
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 70.20
ACD/KOC (pH 7.4): 314.08
Polar Surface Area: 23 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 304.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  10.59
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0948 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 :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4567
   Biowin2 (Non-Linear Model)     :   0.1145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0438  (months      )
   Biowin4 (Primary Survey Model) :   2.9379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1846
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6783
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0200 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+005
      Log Koc:  5.137 

 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 = 2.804 (BCF = 637.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+009  hours   (4.312E+007 days)
    Half-Life from Model Lake : 1.129E+010  hours   (4.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000384        2.54         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.41            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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