ChemSpider 2D Image | 1-[(2-Ethyl-1-benzofuran-7-yl)oxy]-3-(isopropylamino)-2-propanol | C16H23NO3

1-[(2-Ethyl-1-benzofuran-7-yl)oxy]-3-(isopropylamino)-2-propanol

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID114992

More details:






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

1-[(2-Ethyl-1-benzofuran-7-yl)oxy]-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-[(2-Ethyl-1-benzofuran-7-yl)oxy]-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Éthyl-1-benzofuran-7-yl)oxy]-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
107572-73-6 [RN]
2-Propanol, 1-((2-ethyl-7-benzofuranyl)oxy)-3-((1-methylethyl)amino)-
2-Propanol, 1-[(2-ethyl-7-benzofuranyl)oxy]-3-[(1-methylethyl)amino]- [ACD/Index Name]
1-[(2-ethyl-1-benzo[b]furan-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
1-[(2-ETHYL-1-BENZOFURAN-7-YL)OXY]-3-(ISOPROPYLAMINO)PROPAN-2-OL
1-[(2-ethyl-1-benzofuran-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
1-[(2-ETHYL-1-BENZOFURAN-7-YL)OXY]-3-[(PROPAN-2-YL)AMINO]PROPAN-2-OL

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

3PZQ0M1QNH [DBID]
Bfe-37 [DBID]
UNII:3PZQ0M1QNH [DBID]
Bfe 37 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.86
Polar Surface Area: 55 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 252.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    Subcooled liquid VP: 3.75E-007 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):  458.3
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1146
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2525
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3022
 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-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  5.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.5822 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.796 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2067
      Log Koc:  3.315 

 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 = 0.964 (BCF = 9.209)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+008  hours   (3.473E+007 days)
    Half-Life from Model Lake : 9.092E+009  hours   (3.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       3.16e-005       0.827        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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