ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(3-oxobutanamide) | C10H16N2O4

N,N'-1,2-Ethanediylbis(3-oxobutanamide)

  • Molecular FormulaC10H16N2O4
  • Average mass228.245 Da
  • Monoisotopic mass228.111008 Da
  • ChemSpider ID66492

More details:

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

1471-94-9 [RN]
216-011-0 [EINECS]
Butanamide, N,N'-1,2-ethanediylbis[3-oxo- [ACD/Index Name]
MFCD00026262 [MDL number]
N,N'-1,2-Ethandiylbis(3-oxobutanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(3-oxobutanamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(3-oxobutanamide) [French] [ACD/IUPAC Name]
N,N'-Ethane-1,2-diylbis(3-oxobutanamide)
3-OXO-N-[2-(3-OXOBUTANAMIDO)ETHYL]BUTANAMIDE
3-oxo-N-[2-(3-oxobutanoylamino)ethyl]butanamide
More...

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

E2376_SIGMA [DBID]
NSC 71996 [DBID]
NSC71996 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 539.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 231.9±28.9 °C
    Index of Refraction: 1.470
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -2.48
    ACD/LogD (pH 5.5): -1.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.86
    ACD/LogD (pH 7.4): -1.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.84
    Polar Surface Area: 92 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 199.7±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  6.615e+004
       log Kow used: -1.92 (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 :   7.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -15.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7203
   Biowin6 (MITI Non-Linear Model):   0.7562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1386
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  9.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6751 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+014  hours   (4.725E+012 days)
    Half-Life from Model Lake : 1.237E+015  hours   (5.155E+013 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       4.7e-010        11.8         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement