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ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-2-(2,6-dimethylphenoxy)acetamide | C20H26N2O2

N-[4-(Diethylamino)phenyl]-2-(2,6-dimethylphenoxy)acetamide

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID808183

More details:

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

Acetamide, N-[4-(diethylamino)phenyl]-2-(2,6-dimethylphenoxy)- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-2-(2,6-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-(2,6-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-(2,6-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
448221-77-0 [RN]
MFCD00387703
N-(4-Diethylamino-phenyl)-2-(2,6-dimethyl-phenoxy)-acetamide

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

ZINC00516397 [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: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 12.74
    ACD/KOC (pH 5.5): 67.64
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 396.07
    ACD/KOC (pH 7.4): 2103.07
    Polar Surface Area: 42 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 294.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-008 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):  0.3913
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -9.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8383
   Biowin2 (Non-Linear Model)     :   0.9041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9609  (months      )
   Biowin4 (Primary Survey Model) :   3.2343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1214
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2322 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.916E+004
      Log Koc:  4.283 

 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 = 3.214 (BCF = 1636)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+008  hours   (6.834E+006 days)
    Half-Life from Model Lake : 1.789E+009  hours   (7.455E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000418        1.96         1000       
   Water     5.86            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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