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ChemSpider 2D Image | N-Cyclododecyl-N'-(2,5-dimethoxyphenyl)ethanediamide | C22H34N2O4

N-Cyclododecyl-N'-(2,5-dimethoxyphenyl)ethanediamide

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID2197546

More details:

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

Ethanediamide, N1-cyclododecyl-N2-(2,5-dimethoxyphenyl)- [ACD/Index Name]
N-Cyclododecyl-N'-(2,5-dimethoxyphenyl)ethandiamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-N'-(2,5-dimethoxyphenyl)ethanediamide [ACD/IUPAC Name]
N-Cyclododécyl-N'-(2,5-diméthoxyphényl)éthanediamide [French] [ACD/IUPAC Name]
435286-49-0 [RN]
N-Cyclododecyl-N'-(2,5-dimethoxy-phenyl)-oxalamide
N-cyclododecyl-N'-(2,5-dimethoxyphenyl)oxamide

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

ZINC04694418 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.533
    Molar Refractivity: 109.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5204.29
    ACD/KOC (pH 5.5): 15913.27
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5196.32
    ACD/KOC (pH 7.4): 15888.91
    Polar Surface Area: 77 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 353.7±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-011 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):  0.05161
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -10.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2457
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4490
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6698
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  4.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.7363 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.2
      Log Koc:  2.588 

 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 = 3.657 (BCF = 4535)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+009  hours   (7.174E+007 days)
    Half-Life from Model Lake : 1.878E+010  hours   (7.826E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0113          1.09         1000       
   Water     4.18            1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  48.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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