ChemSpider 2D Image | 3-[(3,4-Dimethoxybenzyl)amino]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C20H22N2O5

3-[(3,4-Dimethoxybenzyl)amino]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID2209932

More details:

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

2,5-Pyrrolidinedione, 3-[[(3,4-dimethoxyphenyl)methyl]amino]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-(3,4-Dimethoxy-benzylamino)-1-(4-methoxy-phenyl)-pyrrolidine-2,5-dione
3-[(3,4-Dimethoxybenzyl)amino]-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(3,4-Dimethoxybenzyl)amino]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(3,4-Diméthoxybenzyl)amino]-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1008080-33-8 [RN]
3-[(3,4-dimethoxybenzyl)amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

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

BAS 07329581 [DBID]
EU-0048537 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.9±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 99.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.80
    ACD/KOC (pH 5.5): 72.14
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.87
    ACD/KOC (pH 7.4): 73.99
    Polar Surface Area: 77 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 287.6±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  772.6
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1208
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2307  (months      )
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  5.71E-008 Pa (4.28E-010 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.6 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.1683 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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    :  4335
      Log Koc:  3.637 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+011  hours   (4.781E+009 days)
    Half-Life from Model Lake : 1.252E+012  hours   (5.216E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000361        1.54         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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