ChemSpider 2D Image | 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]-4-phenylpiperazine | C22H24N4O2

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]-4-phenylpiperazine

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID2166588

More details:

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

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)-2-nitrophényl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]-4-phenyl- [ACD/Index Name]
1-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]-4-phenylpiperazine
1-[4-(2,5-Dimethyl-pyrrol-1-yl)-2-nitro-phenyl]-4-phenyl-piperazine
1-{4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl}-4-phenylpiperazine
340318-96-9 [RN]
AC1MFD0X
AGN-PC-0KMGOA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/15112015 [DBID]
ZINC04620944 [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: 568.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2023.66
    ACD/KOC (pH 5.5): 6757.03
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3776.24
    ACD/KOC (pH 7.4): 12608.96
    Polar Surface Area: 57 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 308.5±7.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-019  (Modified Grain method)
    Subcooled liquid VP: 7.13E-016 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):  7.082
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -22.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3948
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5950  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3457
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7110
 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):  9.51E-014 Pa (7.13E-016 mm Hg)
  Log Koa (Koawin est  ): 25.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+007 
       Octanol/air (Koa) model:  2.25E+013 
   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 = 243.0081 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.548E+006
      Log Koc:  6.550 

 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 = 1.802 (BCF = 63.36)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+021  hours   (9.999E+019 days)
    Half-Life from Model Lake : 2.618E+022  hours   (1.091E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.45e-009       1.06         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

    Click to predict properties on the Chemicalize site


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