ChemSpider 2D Image | N,N'-(Oxydi-4,1-phenylene)bis(2-ethylbutanamide) | C24H32N2O3

N,N'-(Oxydi-4,1-phenylene)bis(2-ethylbutanamide)

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID865184

More details:






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

Butanamide, N,N'-(oxydi-4,1-phenylene)bis[2-ethyl- [ACD/Index Name]
N,N'-(Oxydi-4,1-phenylen)bis(2-ethylbutanamid) [German] [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phenylene)bis(2-ethylbutanamide) [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phénylène)bis(2-éthylbutanamide) [French] [ACD/IUPAC Name]
2-ethyl-N-(4-{4-[(2-ethylbutanoyl)amino]phenoxy}phenyl)butanamide
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
2-ETHYL-N-{4-[4-(2-ETHYLBUTANAMIDO)PHENOXY]PHENYL}BUTANAMIDE
2-ethyl-N-{4-[4-(2-ethylbutanoylamino)phenoxy]phenyl}butanamide
2-Ethyl-N-{4-[4-(2-ethyl-butyrylamino)-phenoxy]-phenyl}-butyramide
548480-73-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925492 [DBID]
ZINC00656291 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4359.57
ACD/KOC (pH 5.5): 14018.46
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4359.80
ACD/KOC (pH 7.4): 14019.19
Polar Surface Area: 67 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 359.0±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  0.02216
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1110
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1563  (months      )
   Biowin4 (Primary Survey Model) :   3.7636  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4311
 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):  9.59E-009 Pa (7.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  313 
       Octanol/air (Koa) model:  2.79E+003 
   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 =  44.4751 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 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    :  1.057E+005
      Log Koc:  5.024 

 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 = 3.954 (BCF = 9000)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+008  hours   (2.058E+007 days)
    Half-Life from Model Lake : 5.389E+009  hours   (2.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0369          5.77         1000       
   Water     2.63            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 4.36e+003 hr




                    

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