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ChemSpider 2D Image | 2-Amino-1-(3,4,5-trimethoxyphenyl)ethanol | C11H17NO4

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

  • Molecular FormulaC11H17NO4
  • Average mass227.257 Da
  • Monoisotopic mass227.115753 Da
  • ChemSpider ID26875

More details:






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

2-Amino-1-(3,4,5-trimethoxyphenyl)ethanol [ACD/IUPAC Name]
2-Amino-1-(3,4,5-trimethoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-Amino-1-(3,4,5-triméthoxyphényl)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(aminomethyl)-3,4,5-trimethoxy- [ACD/Index Name]
13079-18-0 [RN]
18111-13-2 [RN]
2-AMINO-1-(3,4,5-TRIMETHOXYPHENYL)ETHAN-1-OL
2-amino-1-(3,4,5-trimethoxyphenyl)ethan-1-ol(wxg03460)
MFCD00798886

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

NSC173081 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.4±27.9 °C
Index of Refraction: 1.533
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -2.73
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): 1.35
Polar Surface Area: 74 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 196.2±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-007  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  1e+006
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9362e+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 :   6.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3476
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8735
   Biowin6 (MITI Non-Linear Model):   0.8379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3097
 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):  0.00103 Pa (7.71E-006 mm Hg)
  Log Koa (Koawin est  ): 11.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0954 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.6645 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.29
      Log Koc:  1.773 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+011  hours   (5.98E+009 days)
    Half-Life from Model Lake : 1.566E+012  hours   (6.523E+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       9.61e-008       1.06         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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