ChemSpider 2D Image | N,N-Diethylhydroxylamine | C4H11NO


  • Molecular FormulaC4H11NO
  • Average mass89.136 Da
  • Monoisotopic mass89.084061 Da
  • ChemSpider ID18340

More details:

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

Ethanamine, N-ethyl-N-hydroxy- [ACD/Index Name]
N-Ethyl-N-hydroxyethanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-hydroxyethanamine [ACD/IUPAC Name]
N-Éthyl-N-hydroxyéthanamine [French] [ACD/IUPAC Name]
223-055-4 [EINECS]

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

32370_FLUKA [DBID]
AI3-28026 [DBID]
BRN 1731349 [DBID]
NSC73192 [DBID]
ZINC01698912 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±6.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.38
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.95
Polar Surface Area: 23 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 99.3±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10 deg C
    BP  (exp database):  133 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.361e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1974e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.570E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -5.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7051
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0022  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.7006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  419 Pa (3.14 mm Hg)
  Log Koa (Koawin est  ): 6.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-009 
       Octanol/air (Koa) model:  2.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.59E-007 
       Mackay model           :  5.73E-007 
       Octanol/air (Koa) model:  2.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7070 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.83
      Log Koc:  1.868 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9418  hours   (392.4 days)
    Half-Life from Model Lake : 1.028E+005  hours   (4284 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       0.283           2.54         1000       
   Water     44.9            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 379 hr


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