ChemSpider 2D Image | 2-[2-Ethoxy-4-(hydroxymethyl)-6-iodophenoxy]-N-(4-methylphenyl)acetamide | C18H20INO4

2-[2-Ethoxy-4-(hydroxymethyl)-6-iodophenoxy]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC18H20INO4
  • Average mass441.260 Da
  • Monoisotopic mass441.043701 Da
  • ChemSpider ID1106039

More details:

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

2-[2-Ethoxy-4-(hydroxymethyl)-6-iodophenoxy]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[2-Éthoxy-4-(hydroxyméthyl)-6-iodophénoxy]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[2-Ethoxy-4-(hydroxymethyl)-6-iodphenoxy]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[2-ethoxy-4-(hydroxymethyl)-6-iodophenoxy]-N-(4-methylphenyl)- [ACD/Index Name]
2-(2-Ethoxy-4-hydroxymethyl-6-iodo-phenoxy)-N-p-tolyl-acetamide
693820-74-5 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 612.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 324.2±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.22
    ACD/KOC (pH 5.5): 1270.05
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.23
    ACD/KOC (pH 7.4): 1270.08
    Polar Surface Area: 68 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 283.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-014  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  1.216
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4509 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4662
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0938  (months      )
   Biowin4 (Primary Survey Model) :   3.5046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1721
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2223
 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):  5.8E-010 Pa (4.35E-012 mm Hg)
  Log Koa (Koawin est  ): 17.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+003 
       Octanol/air (Koa) model:  1.88E+005 
   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 =  59.6871 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 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    :  228.9
      Log Koc:  2.360 

 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 = 1.484 (BCF = 30.49)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.038E+012  hours   (3.349E+011 days)
    Half-Life from Model Lake : 8.769E+013  hours   (3.654E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000234        4.3          1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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