ChemSpider 2D Image | 2-(Methylamino)-1-(3,4,5-trimethoxyphenyl)ethanol | C12H19NO4

2-(Methylamino)-1-(3,4,5-trimethoxyphenyl)ethanol

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID50777

More details:






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

2-(Methylamino)-1-(3,4,5-trimethoxyphenyl)ethanol [ACD/IUPAC Name]
2-(Methylamino)-1-(3,4,5-trimethoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-(Méthylamino)-1-(3,4,5-triméthoxyphényl)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,4,5-trimethoxy-α-[(methylamino)methyl]- [ACD/Index Name]
2-(methylamino)-1-(3,4,5-trimethoxyphenyl)ethan-1-ol
91554-99-3 [RN]
97787-28-5 [RN]
MFCD09901444

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

NSC172803 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 190.4±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 60 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 217.8±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-007  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  4.177e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4514e+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 :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.902E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3410
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8322
   Biowin6 (MITI Non-Linear Model):   0.7786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2301
 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):  0.000867 Pa (6.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.9293 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.934 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.15
      Log Koc:  1.915 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.737E+010  hours   (2.807E+009 days)
    Half-Life from Model Lake : 7.349E+011  hours   (3.062E+010 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       2.14e-007       0.898        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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