ChemSpider 2D Image | 2-Amino-1-(4-ethoxy-3-methoxyphenyl)ethanol | C11H17NO3

2-Amino-1-(4-ethoxy-3-methoxyphenyl)ethanol

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID11852804

More details:






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

2-Amino-1-(4-ethoxy-3-methoxyphenyl)ethanol [ACD/IUPAC Name]
2-Amino-1-(4-ethoxy-3-methoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-Amino-1-(4-éthoxy-3-méthoxyphényl)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(aminomethyl)-4-ethoxy-3-methoxy- [ACD/Index Name]
2-amino-1-(4-ethoxy-3-methoxyphenyl)ethan-1-ol
2-Amino-1-(4-ethoxy-3-methoxy-phenyl)-ethanol
861078-09-3 [RN]
AG-C-54434
AGN-PC-015PFP
AKOS000123782
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 375.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 180.9±27.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): -2.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.61
    Polar Surface Area: 65 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 188.7±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) =  -0.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  101.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
        Subcooled liquid VP: 1.76E-005 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):  4.424e+005
           log Kow used: -0.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1108e+005 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 :   1.38E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.998E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.06  (KowWin est)
      Log Kaw used:  -11.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.189
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2233
       Biowin2 (Non-Linear Model)     :   0.9988
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8699  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7831
       Biowin6 (MITI Non-Linear Model):   0.7879
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1418
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00235 Pa (1.76E-005 mm Hg)
      Log Koa (Koawin est  ): 11.189
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00128 
           Octanol/air (Koa) model:  0.0379 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0441 
           Mackay model           :  0.0928 
           Octanol/air (Koa) model:  0.752 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.3093 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.406 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  34.23
          Log Koc:  1.534 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.167E+009  hours   (2.569E+008 days)
        Half-Life from Model Lake : 6.727E+010  hours   (2.803E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       3.4e-006        2.81         1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.0711          3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

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