ChemSpider 2D Image | N,N'-1,2-Ethanediylbis[2-(2-isopropyl-5-methylphenoxy)acetamide] | C26H36N2O4

N,N'-1,2-Ethanediylbis[2-(2-isopropyl-5-methylphenoxy)acetamide]

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2525186

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

2-(2-ISOPROPYL-5-METHYLPHENOXY)-N-{2-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ACETAMIDO]ETHYL}ACETAMIDE
2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]-N-(2-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ACETAMIDO}ETHYL)ACETAMIDE
Acetamide, N,N'-1,2-ethanediylbis[2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N,N'-1,2-Ethandiylbis[2-(2-isopropyl-5-methylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis[2-(2-isopropyl-5-methylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis[2-(2-isopropyl-5-méthylphénoxy)acétamide] [French] [ACD/IUPAC Name]
N,N'-Ethane-1,2-diylbis[2-(2-isopropyl-5-methylphenoxy)acetamide]
2-(2-isopropyl-5-methylphenoxy)-N-(2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}ethyl)acetamide
2-(2-isopropyl-5-methylphenoxy)-N-(2-{[2-(2-isopropyl-5-methylphenoxy)acetyl]amino}ethyl)acetamide
2-(2-Isopropyl-5-methyl-phenoxy)-N-{2-[2-(2-isopropyl-5-methyl-phenoxy)-acetylamino]-ethyl}-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044321 [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: 682.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.3±31.5 °C
    Index of Refraction: 1.537
    Molar Refractivity: 127.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2684.36
    ACD/KOC (pH 5.5): 9907.40
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2684.36
    ACD/KOC (pH 7.4): 9907.40
    Polar Surface Area: 77 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 408.9±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) =  5.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  635.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  275.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
        Subcooled liquid VP: 8.55E-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):  0.02182
           log Kow used: 5.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.4872 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.45E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.879E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.73  (KowWin est)
      Log Kaw used:  -11.516  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.246
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4406
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7015  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3571
       Biowin6 (MITI Non-Linear Model):   0.1071
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6368
     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):  1.14E-009 Pa (8.55E-012 mm Hg)
      Log Koa (Koawin est  ): 17.246
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.63E+003 
           Octanol/air (Koa) model:  4.33E+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 = 168.8983 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.760 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    :  3.398E+005
          Log Koc:  5.531 
    
     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 = 3.712 (BCF = 5157)
           log Kow used: 5.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.65E+010  hours   (6.873E+008 days)
        Half-Life from Model Lake :   1.8E+011  hours   (7.498E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.58  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.82  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       0.00557         1.52         1000       
       Water     1.94            4.32e+003    1000       
       Soil      57.5            8.64e+003    1000       
       Sediment  40.5            3.89e+004    0          
         Persistence Time: 9.1e+003 hr
    
    
    
    
                        

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