ChemSpider 2D Image | N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}phenyl)-2-methylpropanamide | C22H28N2O3

N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}phenyl)-2-methylpropanamide

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID1089517

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

N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}phenyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}phenyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Isopropyl-5-méthylphénoxy)acétyl]amino}phényl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[4-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]phenyl]- [ACD/Index Name]
2-METHYL-N-(4-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ACETAMIDO}PHENYL)PROPANAMIDE
2-methyl-N-[4-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)phenyl]propanamide
2-methyl-N-[4-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]phenyl]propanamide
690990-20-6 [RN]
AC1LQ6WR
AGN-PC-0K3AD9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01122796 [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: 619.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.4±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 781.53
    ACD/KOC (pH 5.5): 4095.96
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 781.63
    ACD/KOC (pH 7.4): 4096.46
    Polar Surface Area: 67 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 323.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.89E-010 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):  0.347
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2337
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0686  (months      )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7009
 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):  3.85E-008 Pa (2.89E-010 mm Hg)
  Log Koa (Koawin est  ): 15.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.9 
       Octanol/air (Koa) model:  327 
   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 =  83.2501 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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    :  2.312E+004
      Log Koc:  4.364 

 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 = 3.032 (BCF = 1077)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.645E+008  hours   (3.602E+007 days)
    Half-Life from Model Lake : 9.431E+009  hours   (3.93E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0186          3.08         1000       
   Water     7.58            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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