ChemSpider 2D Image | 2,3-Bis[2-(dimethylamino)-2-oxoethoxy]-N,N,N',N'-tetramethylsuccinamide | C16H30N4O6

2,3-Bis[2-(dimethylamino)-2-oxoethoxy]-N,N,N',N'-tetramethylsuccinamide

  • Molecular FormulaC16H30N4O6
  • Average mass374.433 Da
  • Monoisotopic mass374.216522 Da
  • ChemSpider ID297947

More details:

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

2,3-Bis[2-(dimethylamino)-2-oxoethoxy]-N,N,N',N'-tetramethylsuccinamid [German] [ACD/IUPAC Name]
2,3-Bis[2-(dimethylamino)-2-oxoethoxy]-N,N,N',N'-tetramethylsuccinamide [ACD/IUPAC Name]
2,3-Bis[2-(diméthylamino)-2-oxoéthoxy]-N,N,N',N'-tétraméthylsuccinamide [French] [ACD/IUPAC Name]
Butanediamide, 2,3-bis[2-(dimethylamino)-2-oxoethoxy]-N1,N1,N4,N4-tetramethyl- [ACD/Index Name]

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

NSC349451 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.5±30.1 °C
Index of Refraction: 1.496
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.06
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.06
Polar Surface Area: 100 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 323.6±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) =  -2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-009 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):  4.147e+004
       log Kow used: -2.67 (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 :   1.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.378E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -21.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7152
   Biowin2 (Non-Linear Model)     :   0.8317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1375  (months      )
   Biowin4 (Primary Survey Model) :   4.1098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1084
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8662
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-006 Pa (8.04E-009 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  8.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2358 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.58
      Log Koc:  1.803 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.405E+019  hours   (3.085E+018 days)
    Half-Life from Model Lake : 8.078E+020  hours   (3.366E+019 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       2.9e-014        1.8          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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