ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione | C27H36N2O5

3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione

  • Molecular FormulaC27H36N2O5
  • Average mass468.585 Da
  • Monoisotopic mass468.262421 Da
  • ChemSpider ID2811810

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

2,5-Pyrrolidinedione, 3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]-1-[4-(hexyloxy)phenyl]- [ACD/Index Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}-1-[4-(hexyloxy)phényl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-1-(4-hexyloxy-phenyl)-pyrrolidine-2,5-dione
487001-30-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13607019 [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: 659.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.4±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 132.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1220.72
    ACD/KOC (pH 5.5): 5273.48
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1537.70
    ACD/KOC (pH 7.4): 6642.80
    Polar Surface Area: 68 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 399.3±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-015  (Modified Grain method)
    Subcooled liquid VP: 6.02E-012 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):  0.587
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020583 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 :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9580  (months      )
   Biowin4 (Primary Survey Model) :   3.3156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1511
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0552
 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):  8.03E-010 Pa (6.02E-012 mm Hg)
  Log Koa (Koawin est  ): 15.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  361 
   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 = 188.9210 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  2.12E+005
      Log Koc:  5.326 

 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 = 2.263 (BCF = 183.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+010  hours   (4.475E+008 days)
    Half-Life from Model Lake : 1.172E+011  hours   (4.882E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0292          1.36         1000       
   Water     12.5            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  2.59            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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