ChemSpider 2D Image | N,N'-1,6-Hexanediylbis[2-(2-methylphenoxy)acetamide] | C24H32N2O4

N,N'-1,6-Hexanediylbis[2-(2-methylphenoxy)acetamide]

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID3490278

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

Acetamide, N,N'-1,6-hexanediylbis[2-(2-methylphenoxy)- [ACD/Index Name]
N,N'-1,6-Hexandiylbis[2-(2-methylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(2-methylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis[2-(2-méthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
2-(2-methylphenoxy)-N-(6-{[(2-methylphenoxy)acetyl]amino}hexyl)acetamide
2-(2-methylphenoxy)-N-(6-{[2-(2-methylphenoxy)acetyl]amino}hexyl)acetamide
2-(2-methylphenoxy)-N-[6-[[2-(2-methylphenoxy)acetyl]amino]hexyl]acetamide
2-(2-METHYLPHENOXY)-N-{6-[2-(2-METHYLPHENOXY)ACETAMIDO]HEXYL}ACETAMIDE
2-(2-methylphenoxy)-N-{6-[2-(2-methylphenoxy)acetylamino]hexyl}acetamide
2-o-Tolyloxy-N-[6-(2-o-tolyloxy-acetylamino)-hexyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41346519 [DBID]
ZINC04657073 [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: 676.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.7±31.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 499.20
    ACD/KOC (pH 5.5): 2971.84
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 499.20
    ACD/KOC (pH 7.4): 2971.84
    Polar Surface Area: 77 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 374.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-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):  0.2107
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.445E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3446
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9132  (months      )
   Biowin4 (Primary Survey Model) :   3.6806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6726
   Biowin6 (MITI Non-Linear Model):   0.5112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2427
 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  ): 16.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  5.92E+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 =  87.6124 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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    :  1.612E+005
      Log Koc:  5.207 

 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 = 2.983 (BCF = 961.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+010  hours   (8.096E+008 days)
    Half-Life from Model Lake :  2.12E+011  hours   (8.832E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0191          2.93         1000       
   Water     7.91            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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