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ChemSpider 2D Image | N-Dodecyl-2-(3-methylphenoxy)acetamide | C21H35NO2

N-Dodecyl-2-(3-methylphenoxy)acetamide

  • Molecular FormulaC21H35NO2
  • Average mass333.508 Da
  • Monoisotopic mass333.266785 Da
  • ChemSpider ID4238867

More details:






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

Acetamide, N-dodecyl-2-(3-methylphenoxy)- [ACD/Index Name]
N-Dodecyl-2-(3-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-Dodecyl-2-(3-methylphenoxy)acetamide [ACD/IUPAC Name]
N-Dodécyl-2-(3-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
723756-53-4 [RN]
AC1NN3JM
AGN-PC-0LLYJU
MCULE-9474842886
MolPort-002-826-773

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

AN-652/41280922 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 497.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±24.0 °C
    Index of Refraction: 1.492
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.32
    ACD/LogD (pH 5.5): 6.88
    ACD/BCF (pH 5.5): 100039.31
    ACD/KOC (pH 5.5): 132038.72
    ACD/LogD (pH 7.4): 6.88
    ACD/BCF (pH 7.4): 100039.31
    ACD/KOC (pH 7.4): 132038.72
    Polar Surface Area: 38 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 350.2±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) =  6.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  468.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
        Subcooled liquid VP: 1.67E-007 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):  0.008482
           log Kow used: 6.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.022556 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.87E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.459E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.98  (KowWin est)
      Log Kaw used:  -6.117  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.097
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0939
       Biowin2 (Non-Linear Model)     :   0.9964
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8496  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7095
       Biowin6 (MITI Non-Linear Model):   0.7440
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3927
     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):  2.23E-005 Pa (1.67E-007 mm Hg)
      Log Koa (Koawin est  ): 13.097
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.135 
           Octanol/air (Koa) model:  3.07 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.83 
           Mackay model           :  0.915 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.7911 E-12 cm3/molecule-sec
          Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.514 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.89E+005
          Log Koc:  5.276 
    
     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 = 3.176 (BCF = 1500)
           log Kow used: 6.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.718E+004  hours   (2383 days)
        Half-Life from Model Lake : 6.239E+005  hours   (2.6E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.84  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.06  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       0.0375          3.03         1000       
       Water     2.09            900          1000       
       Soil      31.2            1.8e+003     1000       
       Sediment  66.6            8.1e+003     0          
         Persistence Time: 3.15e+003 hr
    
    
    
    
                        

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