ChemSpider 2D Image | N,N'-1,2-Ethanediylbis{2-[4-(2-methyl-2-propanyl)phenoxy]acetamide} | C26H36N2O4


  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2203965

More details:

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

Acetamide, N,N'-1,2-ethanediylbis[2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N,N'-1,2-Ethandiylbis{2-[4-(2-methyl-2-propanyl)phenoxy]acetamid} [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis{2-[4-(2-methyl-2-propanyl)phenoxy]acetamide} [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis{2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide} [French] [ACD/IUPAC Name]

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

AN-329/41104300 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.0±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2261.80
ACD/KOC (pH 5.5): 8764.24
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2261.80
ACD/KOC (pH 7.4): 8764.24
Polar Surface Area: 77 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 409.6±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  0.03155
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8541
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7490
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  1.93E+004 
   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 =  81.5654 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 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    :  2.595E+005
      Log Koc:  5.414 

 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 = 3.568 (BCF = 3698)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+010  hours   (4.741E+008 days)
    Half-Life from Model Lake : 1.241E+011  hours   (5.172E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00785         3.15         1000       
   Water     2.2             4.32e+003    1000       
   Soil      65              8.64e+003    1000       
   Sediment  32.8            3.89e+004    0          
     Persistence Time: 9.24e+003 hr


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