ChemSpider 2D Image | 4-(2-Aminoethyl)-2,6-dimethoxyphenol | C10H15NO3

4-(2-Aminoethyl)-2,6-dimethoxyphenol

  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID465214

More details:






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

3,5-Dimethoxy-4-hydroxyphenethylamine
4-(2-Aminoethyl)-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-(2-Aminoethyl)-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-(2-Aminoéthyl)-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-aminoethyl)-2,6-dimethoxy- [ACD/Index Name]
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanamin
2176-14-9 [RN]
2413-00-5 [RN]
39588-33-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4532448/

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

MFCD00079750 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 338.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 158.7±26.5 °C
Index of Refraction: 1.546
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 172.4±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000195 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):  1.697e+005
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0362e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   1.47E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2418
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6243
   Biowin6 (MITI Non-Linear Model):   0.5659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0043
 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):  0.026 Pa (0.000195 mm Hg)
  Log Koa (Koawin est  ): 11.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.0656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00415 
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6320 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.6
      Log Koc:  2.788 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.594E+007  hours   (2.331E+006 days)
    Half-Life from Model Lake : 6.102E+008  hours   (2.543E+007 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       0.000201        1.09         1000       
   Water     44.4            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement