ChemSpider 2D Image | 5-[Benzyl(2-hydroxyethyl)amino]-1,1-diphenyl-3-pentyn-1-ol | C26H27NO2

5-[Benzyl(2-hydroxyethyl)amino]-1,1-diphenyl-3-pentyn-1-ol

  • Molecular FormulaC26H27NO2
  • Average mass385.498 Da
  • Monoisotopic mass385.204193 Da
  • ChemSpider ID1459162

More details:

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

5-[Benzyl(2-hydroxyethyl)amino]-1,1-diphenyl-3-pentin-1-ol [German] [ACD/IUPAC Name]
5-[Benzyl(2-hydroxyethyl)amino]-1,1-diphenyl-3-pentyn-1-ol [ACD/IUPAC Name]
5-[Benzyl(2-hydroxyéthyl)amino]-1,1-diphényl-3-pentyn-1-ol [French] [ACD/IUPAC Name]
5-[benzyl(2-hydroxyethyl)amino]-1,1-diphenylpent-3-yn-1-ol
Benzenemethanol, α-[4-[(2-hydroxyethyl)(phenylmethyl)amino]-2-butyn-1-yl]-α-phenyl- [ACD/Index Name]
371931-41-8 [RN]

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

BIM-0000796.P001 [DBID]
CBMicro_000688 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.6±28.8 °C
    Index of Refraction: 1.623
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1044.29
    ACD/KOC (pH 5.5): 4298.59
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1811.45
    ACD/KOC (pH 7.4): 7456.40
    Polar Surface Area: 44 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 331.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-014  (Modified Grain method)
    Subcooled liquid VP: 5.14E-012 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):  8.686
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2804 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7178
   Biowin2 (Non-Linear Model)     :   0.5258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   2.9942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0256
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1205
 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):  6.85E-010 Pa (5.14E-012 mm Hg)
  Log Koa (Koawin est  ): 16.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+003 
       Octanol/air (Koa) model:  1.69E+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 = 142.3431 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  5.935E+004
      Log Koc:  4.773 

 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 = 1.936 (BCF = 86.34)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+011  hours   (7.246E+009 days)
    Half-Life from Model Lake : 1.897E+012  hours   (7.905E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00663         1.8          1000       
   Water     8.74            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.03            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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