ChemSpider 2D Image | 2,2'-{[2-(4-Methoxyphenyl)ethyl]imino}bis[N-(2,5-dimethylphenyl)acetamide] | C29H35N3O3

2,2'-{[2-(4-Methoxyphenyl)ethyl]imino}bis[N-(2,5-dimethylphenyl)acetamide]

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID4030925

More details:






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

2,2'-{[2-(4-Methoxyphenyl)ethyl]imino}bis[N-(2,5-dimethylphenyl)acetamid] [German] [ACD/IUPAC Name]
2,2'-{[2-(4-Methoxyphenyl)ethyl]imino}bis[N-(2,5-dimethylphenyl)acetamide] [ACD/IUPAC Name]
2,2'-{[2-(4-Méthoxyphényl)éthyl]imino}bis[N-(2,5-diméthylphényl)acétamide] [French] [ACD/IUPAC Name]
Acetamide, 2,2'-[[2-(4-methoxyphenyl)ethyl]imino]bis[N-(2,5-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.6±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4742.58
ACD/KOC (pH 5.5): 14716.62
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4939.06
ACD/KOC (pH 7.4): 15326.33
Polar Surface Area: 71 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 406.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-013 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):  0.1537
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.514E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1424
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0078
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7613
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  1.22E+005 
   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 = 197.9057 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 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    :  1.266E+006
      Log Koc:  6.103 

 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 = 2.759 (BCF = 574.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.383E+011  hours   (3.493E+010 days)
    Half-Life from Model Lake : 9.145E+012  hours   (3.81E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00814         1.3          1000       
   Water     4.98            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  7.4             3.89e+004    0          
     Persistence Time: 5.71e+003 hr




                    

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