ChemSpider 2D Image | 2-(Diethylamino)ethanol | C6H15NO

2-(Diethylamino)ethanol

  • Molecular FormulaC6H15NO
  • Average mass117.189 Da
  • Monoisotopic mass117.115364 Da
  • ChemSpider ID13842001

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

2-(Diethylamino)ethanol [ACD/IUPAC Name]
2-(Diethylamino)ethanol [German] [ACD/IUPAC Name]
2-(Diéthylamino)éthanol [French] [ACD/IUPAC Name]
2-Diethylaminoethanol
2-Hydroxytriethylamine
Diethylaminoethanol
Ethanol, 2-(diethylamino)- [ACD/Index Name]
(2-HYDROXYETHYL)DIETHYLAMINE
(DIETHYLAMINO)ETHANOL
100-37-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15417_RIEDEL [DBID]
31760_FLUKA [DBID]
471321_ALDRICH [DBID]
MFCD00002850 [DBID]
NSC 8759 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 164.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.7±6.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 132.3±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.648  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C
    VP  (exp database):  1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.539e+005
       log Kow used: 0.05 (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 :   3.12E-009  atm-m3/mole
   Group Method:   2.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -6.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6452
   Biowin2 (Non-Linear Model)     :   0.5596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.7434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1612
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 6.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  2.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5519 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.979
      Log Koc:  0.777 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.476E+005  hours   (1.032E+004 days)
    Half-Life from Model Lake : 2.701E+006  hours   (1.125E+005 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       0.0511          2.6          1000       
   Water     39.7            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 532 hr




                    

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