ChemSpider 2D Image | 3539 | C16H23NO2

3539

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID64777

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

1-(7-Ethyl-1-benzofuran-2-yl)-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-(7-Ethyl-1-benzofuran-2-yl)-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
1-(7-Éthyl-1-benzofuran-2-yl)-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
2-(2-tert-Butylamino-1-hydroxyethyl)-7-ethylbenzofuran
2-(tert-Butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol
259-112-5 [EINECS]
2-benzofuranmethanol, a-[[(1,1-dimethylethyl)amino]methyl]-7-ethyl-
2-Benzofuranmethanol, α-(((1,1-dimethylethyl)amino)methyl)-7-ethyl-, (-)-
2-Benzofuranmethanol, α-(((1,1-dimethylethyl)amino)methyl)-7-ethyl-, (+)-
2-Benzofuranmethanol, α-[[(1,1-dimethylethyl)amino]methyl]-7-ethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5INX9RI5F9 [DBID]
C13769 [DBID]
Ro-34787 [DBID]
TZ5STY38MD [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 191.6±26.5 °C
Index of Refraction: 1.559
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 17.90
Polar Surface Area: 45 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 245.1±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) =  3.43
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  213.5
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1525 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 :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.5936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2151
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0492
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4365 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3892
      Log Koc:  3.590 

 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 = 1.345 (BCF = 22.13)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.342E+007  hours   (1.809E+006 days)
    Half-Life from Model Lake : 4.737E+008  hours   (1.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000291        1.33         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.843           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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