ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-2-(methylamino)ethanol | C11H17NO3

1-(2,5-Dimethoxyphenyl)-2-(methylamino)ethanol

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID42102

More details:






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

1-(2,5-Dimethoxyphenyl)-2-(methylamino)ethanol [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-(methylamino)ethanol [German] [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-2-(méthylamino)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2,5-dimethoxy-α-[(methylamino)methyl]- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-2-(methylamino)ethan-1-ol
1-(2,5-dimethoxyphenyl)-2-methylaminoethanol
1-(2,5-Dimethoxy-phenyl)-2-methylamino-ethanol
3489-96-1 [RN]
AC1L2FO6
AC1Q57BC
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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: 354.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 168.5±27.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): -2.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 51 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 193.8±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) =  0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  321.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.27E-006  (Modified Grain method)
        Subcooled liquid VP: 3.4E-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):  1.683e+005
           log Kow used: 0.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7006e+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 :   2.28E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.201E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.43  (KowWin est)
      Log Kaw used:  -11.031  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.461
          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)    :   0.7341
       Biowin6 (MITI Non-Linear Model):   0.7114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0362
     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):  0.00453 Pa (3.4E-005 mm Hg)
      Log Koa (Koawin est  ): 11.461
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000662 
           Octanol/air (Koa) model:  0.071 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0233 
           Mackay model           :  0.0503 
           Octanol/air (Koa) model:  0.85 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 129.2303 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.993 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  25.72
          Log Koc:  1.410 
    
     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: 0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.732E+009  hours   (1.555E+008 days)
        Half-Life from Model Lake : 4.072E+010  hours   (1.697E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       5.42e-006       1.99         1000       
       Water     37.6            360          1000       
       Soil      62.3            720          1000       
       Sediment  0.0706          3.24e+003    0          
         Persistence Time: 588 hr
    
    
    
    
                        

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