ChemSpider 2D Image | N-Cyclododecyl-2-phenoxyacetamide | C20H31NO2

N-Cyclododecyl-2-phenoxyacetamide

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID587978

More details:






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

Acetamide, N-cyclododecyl-2-phenoxy- [ACD/Index Name]
N-Cyclododecyl-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-2-phenoxyacetamide [ACD/IUPAC Name]
N-Cyclododécyl-2-phénoxyacétamide [French] [ACD/IUPAC Name]
304890-33-3 [RN]
AC1LDTUH
AGN-PC-0JURX9
AKOS002274409
C20H31NO2
MCULE-7188764574
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/11787025 [DBID]
ZINC00037940 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 507.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.5±24.3 °C
Index of Refraction: 1.521
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10521.06
ACD/KOC (pH 5.5): 26337.80
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10521.06
ACD/KOC (pH 7.4): 26337.80
Polar Surface Area: 38 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 311.9±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  0.04467
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -6.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4095
   Biowin6 (MITI Non-Linear Model):   0.2833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0675
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8542 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.391E+004
      Log Koc:  4.379 

 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 = 4.112 (BCF = 1.293e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+005  hours   (5803 days)
    Half-Life from Model Lake :  1.52E+006  hours   (6.332E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0474          4.36         1000       
   Water     3               900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  59.9            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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