ChemSpider 2D Image | N-Cyclododecyl-2-(4-methoxyphenoxy)acetamide | C21H33NO3

N-Cyclododecyl-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC21H33NO3
  • Average mass347.492 Da
  • Monoisotopic mass347.246033 Da
  • ChemSpider ID633797

More details:

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

Acetamide, N-cyclododecyl-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-Cyclododecyl-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-Cyclododécyl-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
304890-35-5 [RN]
AC1LDV79
AGN-PC-0JVIFS
AKOS001598844
MolPort-000-654-919
Oprea1_071721
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/11787384 [DBID]
EU-0003488 [DBID]
ZINC00133411 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 541.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±25.4 °C
    Index of Refraction: 1.520
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6478.78
    ACD/KOC (pH 5.5): 18614.80
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6478.79
    ACD/KOC (pH 7.4): 18614.80
    Polar Surface Area: 48 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 333.7±5.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  0.02521
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -7.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0561
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5076
   Biowin6 (MITI Non-Linear Model):   0.3605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0918
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7809 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+004
      Log Koc:  4.231 

 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 = 4.174 (BCF = 1.492e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+006  hours   (1.027E+005 days)
    Half-Life from Model Lake : 2.688E+007  hours   (1.12E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0267          4.52         1000       
   Water     2.65            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  57.4            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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