ChemSpider 2D Image | (1S)-1-[3-(2-Phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol | C21H25NO2

(1S)-1-[3-(2-Phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID8646866

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-[3-(2-Phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol [ACD/IUPAC Name]
(1S)-1-[3-(2-Phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol [German] [ACD/IUPAC Name]
(1S)-1-[3-(2-Phényléthyl)-1-benzofuran-2-yl]-2-(propylamino)éthanol [French] [ACD/IUPAC Name]
2-Benzofuranmethanol, 3-(2-phenylethyl)-α-[(propylamino)methyl]-, (αS)- [ACD/Index Name]
(S)-1-(3-phenethylbenzofuran-2-yl)-2-(propylamino)ethanol
CHEMBL223298

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.6±27.3 °C
Index of Refraction: 1.600
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 37.55
ACD/KOC (pH 7.4): 137.62
Polar Surface Area: 45 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 289.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  7.804
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.697 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 :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1436
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2934
 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):  5E-007 Pa (3.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6 
       Octanol/air (Koa) model:  262 
   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 = 210.9762 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  1.336E+005
      Log Koc:  5.126 

 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 = 2.317 (BCF = 207.4)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.977E+008  hours   (3.324E+007 days)
    Half-Life from Model Lake : 8.702E+009  hours   (3.626E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00236         1.22         1000       
   Water     9.41            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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