ChemSpider 2D Image | N-Cyclododecyl-2-(2,3-dimethylphenoxy)acetamide | C22H35NO2

N-Cyclododecyl-2-(2,3-dimethylphenoxy)acetamide

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID5699611

More details:

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

Acetamide, N-cyclododecyl-2-(2,3-dimethylphenoxy)- [ACD/Index Name]
N-Cyclododecyl-2-(2,3-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-2-(2,3-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-Cyclododécyl-2-(2,3-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
448241-63-2 [RN]
N-Cyclododecyl-2-(2,3-dimethyl-phenoxy)-acetamide

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

ZINC04827958 [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: 535.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.5±24.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.39
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49615.48
    ACD/KOC (pH 5.5): 79929.15
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49615.48
    ACD/KOC (pH 7.4): 79929.15
    Polar Surface Area: 38 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 40.0±5.0 dyne/cm
    Molar Volume: 343.3±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  0.00353
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.723E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -6.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0344
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1736  (months      )
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.2036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8383
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4399 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.535E+004
      Log Koc:  4.815 

 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 = 4.340 (BCF = 2.185e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+005  hours   (4972 days)
    Half-Life from Model Lake : 1.302E+006  hours   (5.425E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0207          2.41         1000       
   Water     1.44            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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