ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)-2,5-pyrrolidinedione | C22H25NO4

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID2154132

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-(4-méthylbenzyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(4-methyl-benzyl)-pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-(3,4-dimethoxyphenethyl)-3-(4-methylbenzyl)pyrrolidine-2,5-dione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylbenzyl)pyrrolidine-2,5-dione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]azolidine-2,5-dione
N-isopropyl-2-{4-[(4-methylbenzyl)thio]-1H-pyrrolo[3,2-c]pyridin-1-yl}acetamide

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

A2791/0117893 [DBID]
BAS 01317529 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.5±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.79
ACD/KOC (pH 5.5): 1413.62
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.79
ACD/KOC (pH 7.4): 1413.62
Polar Surface Area: 56 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 313.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-012  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  2.373
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.579E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0004
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0464  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3050
 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):  1.07E-007 Pa (8E-010 mm Hg)
  Log Koa (Koawin est  ): 13.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.1 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9348 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 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    :  3.229E+004
      Log Koc:  4.509 

 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 = 2.285 (BCF = 192.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.544E+008  hours   (1.893E+007 days)
    Half-Life from Model Lake : 4.957E+009  hours   (2.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0159          3.02         1000       
   Water     9.6             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  2.14            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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