ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(N-benzyl-2,2-dimethylpropanamide) | C26H36N2O2

N,N'-1,2-Ethanediylbis(N-benzyl-2,2-dimethylpropanamide)

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID2254160

More details:

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

N,N'-1,2-Ethandiylbis(N-benzyl-2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(N-benzyl-2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(N-benzyl-2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
Propanamide, N,N'-1,2-ethanediylbis[2,2-dimethyl-N-(phenylmethyl)- [ACD/Index Name]
817571-78-1 [RN]
MFCD05127990
N,N'-ethane-1,2-diylbis(N-benzyl-2,2-dimethylpropanamide)
N-{2-[2,2-dimethyl-N-benzylpropanoylamino]ethyl}-2,2-dimethyl-N-benzylpropanamide
N-benzyl-N-[2-[benzyl(2,2-dimethylpropanoyl)amino]ethyl]-2,2-dimethylpropanamide
N-benzyl-N-{2-[benzyl(2,2-dimethylpropanoyl)amino]ethyl}-2,2-dimethylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42828832 [DBID]
MLS000582858 [DBID]
SMR000201563 [DBID]
ZINC04820440 [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: 564.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 224.7±22.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 123.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2177.62
    ACD/KOC (pH 5.5): 8529.50
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2177.62
    ACD/KOC (pH 7.4): 8529.51
    Polar Surface Area: 41 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 389.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  0.2038
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8076  (months      )
   Biowin4 (Primary Survey Model) :   3.3720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0428
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9262
 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):  1.05E-006 Pa (7.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  137 
   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 =  59.9517 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 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    :  8.674E+005
      Log Koc:  5.938 

 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 = 3.018 (BCF = 1042)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.998E+008  hours   (1.666E+007 days)
    Half-Life from Model Lake : 4.362E+009  hours   (1.817E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00197         4.28         1000       
   Water     6.84            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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