ChemSpider 2D Image | 2-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione | C21H30N4O3

2-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione

  • Molecular FormulaC21H30N4O3
  • Average mass386.488 Da
  • Monoisotopic mass386.231781 Da
  • ChemSpider ID3362202

More details:

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

1H-Pyrrolo[1,2-c]imidazole-1,3(2H)-dione, tetrahydro-2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]- [ACD/Index Name]
2-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-[4-(2-Méthoxyphényl)-1-pipérazinyl]butyl}tétrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione [French] [ACD/IUPAC Name]
(7aR)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
188915-03-9 [RN]
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-tetrahydro-pyrrolo[1,2-c]imidazole-1,3-dione
AC1N5R5K
AGN-PC-0K9E01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-685/41280887 [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: 537.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.19
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 9.69
    ACD/KOC (pH 7.4): 134.32
    Polar Surface Area: 56 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 304.7±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  24.52
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8051 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 :   2.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.342E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2849
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7773  (months      )
   Biowin4 (Primary Survey Model) :   2.7912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0306
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2936
 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):  1.03E-007 Pa (7.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  7.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.3488 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.914 Min
   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    :  5666
      Log Koc:  3.753 

 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 = 1.266 (BCF = 18.43)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.186E+012  hours   (1.744E+011 days)
    Half-Life from Model Lake : 4.566E+013  hours   (1.903E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.9e-006        0.964        1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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