ChemSpider 2D Image | N,N'-1,4-Phenylenebis[2-(2-methylphenoxy)acetamide] | C24H24N2O4

N,N'-1,4-Phenylenebis[2-(2-methylphenoxy)acetamide]

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID887811

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

Acetamide, N,N'-1,4-phenylenebis[2-(2-methylphenoxy)- [ACD/Index Name]
N,N'-1,4-Phenylenbis[2-(2-methylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,4-Phenylenebis[2-(2-methylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,4-Phénylènebis[2-(2-méthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
146903-23-3 [RN]
2-(2-methylphenoxy)-N-(4-{[(2-methylphenoxy)acetyl]amino}phenyl)acetamide
2-(2-methylphenoxy)-N-(4-{[2-(2-methylphenoxy)acetyl]amino}phenyl)acetamide
2-(2-methylphenoxy)-N-[4-[[2-(2-methylphenoxy)acetyl]amino]phenyl]acetamide
2-(2-METHYLPHENOXY)-N-{4-[2-(2-METHYLPHENOXY)ACETAMIDO]PHENYL}ACETAMIDE
2-(2-methylphenoxy)-N-{4-[2-(2-methylphenoxy)acetylamino]phenyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/07472049 [DBID]
ZINC00701853 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 686.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.1±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 707.86
ACD/KOC (pH 5.5): 3815.78
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 707.91
ACD/KOC (pH 7.4): 3816.08
Polar Surface Area: 77 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 324.9±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-012 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):  0.248
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3484
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9310  (months      )
   Biowin4 (Primary Survey Model) :   3.6922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.1396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7804
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  2.7E+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 =  68.0352 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 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    :  4.487E+004
      Log Koc:  4.652 

 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 = 2.964 (BCF = 920.7)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.199E+010  hours   (3.833E+009 days)
    Half-Life from Model Lake : 1.004E+012  hours   (4.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.0125          3.77         1000       
   Water     7.5             1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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