ChemSpider 2D Image | 1-(4-{3-[Benzyl(2-phenylethyl)amino]-2-hydroxypropoxy}phenyl)-1-propanone | C27H31NO3

1-(4-{3-[Benzyl(2-phenylethyl)amino]-2-hydroxypropoxy}phenyl)-1-propanone

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID2253316

More details:

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

1-(4-{3-[Benzyl(2-phenylethyl)amino]-2-hydroxypropoxy}phenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-{3-[Benzyl(2-phenylethyl)amino]-2-hydroxypropoxy}phenyl)-1-propanone [ACD/IUPAC Name]
1-(4-{3-[Benzyl(2-phényléthyl)amino]-2-hydroxypropoxy}phényl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-{3-[Benzyl(2-phenylethyl)amino]-2-hydroxypropoxy}phenyl)propan-1-one
1-[4-[2-hydroxy-3-[2-phenylethyl-(phenylmethyl)amino]propoxy]phenyl]-1-propanone
1-Propanone, 1-[4-[2-hydroxy-3-[(2-phenylethyl)(phenylmethyl)amino]propoxy]phenyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.8±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 24.93
ACD/KOC (pH 5.5): 89.73
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1120.73
ACD/KOC (pH 7.4): 4034.02
Polar Surface Area: 50 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 370.5±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  2.978
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9518
   Biowin2 (Non-Linear Model)     :   0.8749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0702  (months      )
   Biowin4 (Primary Survey Model) :   3.0829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4901
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 18.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  1.07E+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 = 145.1474 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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    :  7.733E+004
      Log Koc:  4.888 

 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 = 1.336 (BCF = 21.7)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.617E+012  hours   (2.34E+011 days)
    Half-Life from Model Lake : 6.127E+013  hours   (2.553E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       9.81e-005       1.77         1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.91            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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