ChemSpider 2D Image | N-Dodecyl-N'-(2-ethylphenyl)ethanediamide | C22H36N2O2

N-Dodecyl-N'-(2-ethylphenyl)ethanediamide

  • Molecular FormulaC22H36N2O2
  • Average mass360.533 Da
  • Monoisotopic mass360.277679 Da
  • ChemSpider ID2357217

More details:

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

Ethanediamide, N1-dodecyl-N2-(2-ethylphenyl)- [ACD/Index Name]
N-Dodecyl-N'-(2-ethylphenyl)ethandiamid [German] [ACD/IUPAC Name]
N-Dodecyl-N'-(2-ethylphenyl)ethanediamide [ACD/IUPAC Name]
N-Dodécyl-N'-(2-éthylphényl)éthanediamide [French] [ACD/IUPAC Name]
331267-74-4 [RN]
AC1MIVXK
AGN-PC-0KP9TF
AKOS000345746
MCULE-4551134676
MolPort-002-808-327
More...

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

AG-690/09672017 [DBID]
BAS 00367310 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.520
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 6.83
    ACD/BCF (pH 5.5): 91287.25
    ACD/KOC (pH 5.5): 123663.02
    ACD/LogD (pH 7.4): 6.83
    ACD/BCF (pH 7.4): 91276.63
    ACD/KOC (pH 7.4): 123648.63
    Polar Surface Area: 58 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 359.4±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.12E-010 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):  0.009749
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1593
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.2706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9942
 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):  8.16E-008 Pa (6.12E-010 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3159 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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 = 2.975 (BCF = 943.4)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+006  hours   (7.26E+004 days)
    Half-Life from Model Lake : 1.901E+007  hours   (7.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0436          3.32         1000       
   Water     2.31            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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