ChemSpider 2D Image | N,N'-1,3-Propanediylbis[2-(2-methylphenoxy)acetamide] | C21H26N2O4

N,N'-1,3-Propanediylbis[2-(2-methylphenoxy)acetamide]

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID1404674

More details:

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

Acetamide, N,N'-1,3-propanediylbis[2-(2-methylphenoxy)- [ACD/Index Name]
N,N'-1,3-Propandiylbis[2-(2-methylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis[2-(2-methylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis[2-(2-méthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(2-methylphenoxy)-N-(3-{[(2-methylphenoxy)acetyl]amino}propyl)acetamide
2-(2-methylphenoxy)-N-(3-{[2-(2-methylphenoxy)acetyl]amino}propyl)acetamide
2-(2-methylphenoxy)-N-[3-[[2-(2-methylphenoxy)acetyl]amino]propyl]acetamide
2-(2-METHYLPHENOXY)-N-{3-[2-(2-METHYLPHENOXY)ACETAMIDO]PROPYL}ACETAMIDE
2-(2-methylphenoxy)-N-{3-[2-(2-methylphenoxy)acetylamino]propyl}acetamide
2-o-Tolyloxy-N-[3-(2-o-tolyloxy-acetylamino)-propyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42289605 [DBID]
ZINC02136104 [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: 655.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.552
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.36
    ACD/KOC (pH 5.5): 753.19
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.36
    ACD/KOC (pH 7.4): 753.19
    Polar Surface Area: 77 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 325.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  6.943
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3646
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.7413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6495
   Biowin6 (MITI Non-Linear Model):   0.4928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3207
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  470 
   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 =  83.3732 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 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    :  2.569E+004
      Log Koc:  4.410 

 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 = 1.848 (BCF = 70.52)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+010  hours   (1.799E+009 days)
    Half-Life from Model Lake :  4.71E+011  hours   (1.963E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00158         3.08         1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.518           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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