ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(2-phenoxybutanamide) | C22H28N2O4

N,N'-1,2-Ethanediylbis(2-phenoxybutanamide)

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID2206554

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

Butanamide, N,N'-1,2-ethanediylbis[2-phenoxy- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(2-phenoxybutanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(2-phenoxybutanamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(2-phénoxybutanamide) [French] [ACD/IUPAC Name]
2-PHENOXY-N-[2-(2-PHENOXYBUTANAMIDO)ETHYL]BUTANAMIDE
2-phenoxy-N-[2-(2-phenoxybutanoylamino)ethyl]butanamide
2-Phenoxy-N-[2-(2-phenoxy-butyrylamino)-ethyl]-butyramide
2-phenoxy-N-{2-[(2-phenoxybutanoyl)amino]ethyl}butanamide
548482-41-3 [RN]
MFCD03404471
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40058403 [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: 648.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.1±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.63
    ACD/KOC (pH 5.5): 1378.17
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.63
    ACD/KOC (pH 7.4): 1378.17
    Polar Surface Area: 77 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 343.0±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-010 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):  3.611
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5048
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1689  (months      )
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8485
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 15.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8819 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.201E+004
      Log Koc:  4.716 

 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 = 2.027 (BCF = 106.3)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+010  hours   (9.529E+008 days)
    Half-Life from Model Lake : 2.495E+011  hours   (1.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00253         2.76         1000       
   Water     9.3             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.885           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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