ChemSpider 2D Image | 2-[(2-Aminoethyl)(methyl)amino]ethanol | C5H14N2O

2-[(2-Aminoethyl)(methyl)amino]ethanol

  • Molecular FormulaC5H14N2O
  • Average mass118.177 Da
  • Monoisotopic mass118.110611 Da
  • ChemSpider ID9063145

More details:

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

2-[(2-Aminoethyl)(methyl)amino]ethanol [ACD/IUPAC Name]
2-[(2-Aminoethyl)(methyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(2-Aminoéthyl)(méthyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(2-aminoethyl)methylamino]- [ACD/Index Name]
1-[(2-Aminoethyl)(methyl)amino]ethan-1-ol
2-((2-Aminoethyl)(methyl)amino)ethanol
2-[(2-aminoethyl)(methyl)amino]ethan-1-ol
2-[(2-aminoethyl)(methyl)amino]ethanol|ethanol, 2-[(2-aminoethyl)methylamino]-
2-[(2-aminoethyl)methylamino]ethanol
2-[2-aminoethyl(methyl)amino]ethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 188.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±6.0 kJ/mol
    Flash Point: 68.0±20.4 °C
    Index of Refraction: 1.481
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -4.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 119.5±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0276  (Modified Grain method)
    Subcooled liquid VP: 0.0306 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: -1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   4.35E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7986
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.6751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0957
 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):  4.08 Pa (0.0306 mm Hg)
  Log Koa (Koawin est  ): 9.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-007 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-005 
       Mackay model           :  5.88E-005 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4778 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.288
      Log Koc:  0.632 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.463E+010  hours   (6.097E+008 days)
    Half-Life from Model Lake : 1.596E+011  hours   (6.651E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-006       2.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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