ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-2-(methylamino)ethanol | C11H17NO3

1-(3,4-Dimethoxyphenyl)-2-(methylamino)ethanol

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID2341843

More details:






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

1-(3,4-Dimethoxyphenyl)-2-(methylamino)ethanol [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-2-(methylamino)ethanol [German] [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-2-(méthylamino)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,4-dimethoxy-α-((methylamino)methyl)-
Benzenemethanol, 3,4-dimethoxy-α-[(methylamino)methyl]- [ACD/Index Name]
N-Methyl-3,4-dimethoxy-β-hydroxy-β-phenethylamine
(R)-3,4-Dimethoxy-α-((methylamino)methyl)benzenemethanol
1-(3,4-dimethoxyphenyl)-2-(methylamino)ethan-1-ol
1-(3,4-dimethoxyphenyl)-2-methylaminoethanol
1-(3,4-dimethoxyphenyl)-2-methylamino-ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08060992 [DBID]
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45 Alfa Aesar H50797
      34 Alfa Aesar H50797
      8 Alfa Aesar H50797
      Danger Alfa Aesar H50797
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50797
      H314 Alfa Aesar H50797
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50797

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

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: 0.44
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
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) =  -0.09

 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):  4.649e+005
       log Kow used: -0.09 (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]:  4.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      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  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.632 

 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: -0.09 (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:               1.85  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       5.48e-006       1.99         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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