ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]benzamide | C28H28N2O6

3,4,5-Trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]benzamide

  • Molecular FormulaC28H28N2O6
  • Average mass488.532 Da
  • Monoisotopic mass488.194733 Da
  • ChemSpider ID2232964

More details:

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

3,4,5-Trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(4-méthylphényl)-N-[1-(4-méthylphényl)-2,5-dioxo-3-pyrrolidinyl]benzamide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
Benzamide, 3,4,5-trimethoxy-N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
1042694-46-1 [RN]
N-(2,5-Dioxo-1-p-tolyl-pyrrolidin-3-yl)-3,4,5-trimethoxy-N-p-tolyl-benzamide
N-(4-methylphenyl)-N-[1-(4-methylphenyl)-2,5-dioxoazolidin-3-yl](3,4,5-trimethoxyphenyl)carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 735.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.3±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.09
ACD/KOC (pH 5.5): 1522.48
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.09
ACD/KOC (pH 7.4): 1522.48
Polar Surface Area: 85 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 384.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-017  (Modified Grain method)
    Subcooled liquid VP: 7.95E-014 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):  7.791
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2302
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2149
 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):  1.06E-011 Pa (7.95E-014 mm Hg)
  Log Koa (Koawin est  ): 16.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  6.46E+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 = 136.3098 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  6.345E+004
      Log Koc:  4.802 

 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 = 1.136 (BCF = 13.69)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.803E+012  hours   (2.418E+011 days)
    Half-Life from Model Lake : 6.331E+013  hours   (2.638E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0122          1.88         1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 3.37e+003 hr

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