ChemSpider 2D Image | N,N-Diethyl-2-hydroxyethanaminium | C6H16NO

N,N-Diethyl-2-hydroxyethanaminium

  • Molecular FormulaC6H16NO
  • Average mass118.197 Da
  • Monoisotopic mass118.122643 Da
  • ChemSpider ID2849078

  • Charge - Charge

More details:

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

Ethanaminium, N,N-diethyl-2-hydroxy- [ACD/Index Name]
N,N-Diethyl-2-hydroxyethanaminium [ACD/IUPAC Name]
N,N-Diethyl-2-hydroxyethanaminium [German] [ACD/IUPAC Name]
N,N-Diéthyl-2-hydroxyéthanaminium [French] [ACD/IUPAC Name]
100-37-8 [RN]

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

ZINC00388479 [DBID]

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

Density:
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:
Molar Refractivity:
#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: 25 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-008  (Modified Grain method)
    Subcooled liquid VP: 8.55E-007 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: -2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13566 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.72  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8500
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7109
   Biowin6 (MITI Non-Linear Model):   0.8937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  0.000114 Pa (8.55E-007 mm Hg)
  Log Koa (Koawin est  ): 11.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.0581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5519 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (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: -2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.231E+012  hours   (1.346E+011 days)
    Half-Life from Model Lake : 3.525E+013  hours   (1.469E+012 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       9.79e-009       7.89         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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