ChemSpider 2D Image | 1-[4-(Hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C27H35N3O4

1-[4-(Hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC27H35N3O4
  • Average mass465.585 Da
  • Monoisotopic mass465.262756 Da
  • ChemSpider ID2981428

More details:

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

1-[4-(Hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[4-(Hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[4-(Hexyloxy)phényl]-3-[4-(4-méthoxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[4-(hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[4-(hexyloxy)phenyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-HEXOXYPHENYL)-3-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PYRROLIDINE-2,5-DIONE
354540-04-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 676.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.7±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 131.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 27.17
    ACD/KOC (pH 5.5): 138.06
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 607.74
    ACD/KOC (pH 7.4): 3088.62
    Polar Surface Area: 62 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 393.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-015  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.4335
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15456 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 :   1.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.384E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4876
   Biowin2 (Non-Linear Model)     :   0.1534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8428  (months      )
   Biowin4 (Primary Survey Model) :   3.0233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0275
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6286
 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):  3.79E-010 Pa (2.84E-012 mm Hg)
  Log Koa (Koawin est  ): 16.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+003 
       Octanol/air (Koa) model:  5.07E+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 = 298.2798 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.818 Min
   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    :  1.392E+005
      Log Koc:  5.144 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.948E+010  hours   (4.145E+009 days)
    Half-Life from Model Lake : 1.085E+012  hours   (4.522E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0143          0.861        1000       
   Water     11.4            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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