ChemSpider 2D Image | 2-(2,6-Dimethylphenoxy)-N-[4-(heptyloxy)phenyl]propanamide | C24H33NO3

2-(2,6-Dimethylphenoxy)-N-[4-(heptyloxy)phenyl]propanamide

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID4139992

More details:

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

2-(2,6-Dimethylphenoxy)-N-[4-(heptyloxy)phenyl]propanamid [German] [ACD/IUPAC Name]
2-(2,6-Dimethylphenoxy)-N-[4-(heptyloxy)phenyl]propanamide [ACD/IUPAC Name]
2-(2,6-Diméthylphénoxy)-N-[4-(heptyloxy)phényl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(2,6-dimethylphenoxy)-N-[4-(heptyloxy)phenyl]- [ACD/Index Name]
2-(2,6-dimethylphenoxy)-N-(4-heptoxyphenyl)propanamide
2-(2,6-dimethylphenoxy)-N-(4-heptyloxyphenyl)propanamide
2-(2,6-Dimethyl-phenoxy)-N-(4-heptyloxy-phenyl)-propionamide
881767-23-3 [RN]
MFCD07160660

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 552.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.8±30.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 6.90
    ACD/BCF (pH 5.5): 102869.28
    ACD/KOC (pH 5.5): 134699.78
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 102873.69
    ACD/KOC (pH 7.4): 134705.55
    Polar Surface Area: 48 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 363.4±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-011  (Modified Grain method)
    Subcooled liquid VP: 7.06E-009 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):  0.001973
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -8.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2567
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.2604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2741
 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):  9.41E-007 Pa (7.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8257 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.531E+004
      Log Koc:  4.931 

 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 = 4.306 (BCF = 2.021e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+007  hours   (4.826E+005 days)
    Half-Life from Model Lake : 1.263E+008  hours   (5.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0263          3.68         1000       
   Water     1.83            900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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