ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide | C23H32N2O2

N-[4-(Diethylamino)-2-methylphenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide

  • Molecular FormulaC23H32N2O2
  • Average mass368.512 Da
  • Monoisotopic mass368.246368 Da
  • ChemSpider ID1649572

More details:

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

Acetamide, N-[4-(diethylamino)-2-methylphenyl]-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-[4-(Diethylamino)-2-methylphenyl]-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
701971-89-3 [RN]
N-(4-Diethylamino-2-methyl-phenyl)-2-(2-isopropyl-5-methyl-phenoxy)-acetamide
N-[4-(diethylamino)-2-methylphenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
N-[4-(diethylamino)-2-methylphenyl]-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

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

ZINC02854622 [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: 555.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.7±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 159.79
    ACD/KOC (pH 5.5): 418.94
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 4870.92
    ACD/KOC (pH 7.4): 12770.27
    Polar Surface Area: 42 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 344.5±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.03772
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7931  (months      )
   Biowin4 (Primary Survey Model) :   3.1050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2664
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5266 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.465E+004
      Log Koc:  4.976 

 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 = 3.901 (BCF = 7964)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.992E+007  hours   (3.746E+006 days)
    Half-Life from Model Lake : 9.809E+008  hours   (4.087E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00239         1.14         1000       
   Water     2.55            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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