ChemSpider 2D Image | N,N-Diethylglycolamide | C6H13NO2

N,N-Diethylglycolamide

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID3350202

More details:

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

39096-01-0 [RN]
Acetamide, N,N-diethyl-2-hydroxy- [ACD/Index Name]
N,N-Diethyl-2-hydroxyacetamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-hydroxyacetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-hydroxyacétamide [French] [ACD/IUPAC Name]
N,N-Diethylglycolamide
2-HYDROXY-N,N-DIETHYL ACETAMIDE
2-HYDROXY-N,N-DIETHYLACETAMIDE
2-hydroxy-n,n-diethylacetamide???ws202975???
diethylcarbamoylmethox
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01863701 [DBID]
512435_ALDRICH [DBID]
ZINC00403330 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.3±6.0 kJ/mol
Flash Point: 88.0±22.6 °C
Index of Refraction: 1.455
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.37
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.37
Polar Surface Area: 41 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 129.5±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)
    Subcooled liquid VP: 0.00265 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):  1.039e+005
       log Kow used: -0.07 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0540
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0150  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7587
   Biowin6 (MITI Non-Linear Model):   0.8761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3198
 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):  0.353 Pa (0.00265 mm Hg)
  Log Koa (Koawin est  ): 6.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  3.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000307 
       Mackay model           :  0.000679 
       Octanol/air (Koa) model:  2.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5851 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.032
      Log Koc:  0.308 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+004  hours   (1888 days)
    Half-Life from Model Lake : 4.944E+005  hours   (2.06E+004 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       0.274           10           1000       
   Water     40.4            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 508 hr

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