ChemSpider 2D Image | 2-(Benzylamino)-1-(4-ethylphenyl)-1-phenylethanol | C23H25NO

2-(Benzylamino)-1-(4-ethylphenyl)-1-phenylethanol

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID2162176

More details:






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

2-(Benzylamino)-1-(4-ethylphenyl)-1-phenylethanol [ACD/IUPAC Name]
2-(Benzylamino)-1-(4-ethylphenyl)-1-phenylethanol [German] [ACD/IUPAC Name]
2-(Benzylamino)-1-(4-éthylphényl)-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-ethyl-α-phenyl-α-[[(phenylmethyl)amino]methyl]- [ACD/Index Name]
2-(BENZYLAMINO)-1-(4-ETHYLPHENYL)-1-PHENYLETHAN-1-OL
58028-51-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 112.5±13.7 °C
Index of Refraction: 1.600
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 18.82
ACD/KOC (pH 5.5): 58.04
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 960.22
ACD/KOC (pH 7.4): 2961.02
Polar Surface Area: 32 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 302.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-009 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):  5.285
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2836 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 :   6.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -10.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8705
   Biowin2 (Non-Linear Model)     :   0.8658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.2006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4032
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8883 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.354 

 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 = 3.076 (BCF = 1192)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+009  hours   (7.14E+007 days)
    Half-Life from Model Lake :  1.87E+010  hours   (7.79E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00072         2.12         1000       
   Water     6.58            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.36e+003 hr




                    

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