ChemSpider 2D Image | 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-methyl-5-phenyl-1H-pyrrole | C23H22N2

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-methyl-5-phenyl-1H-pyrrole

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID1233085

More details:

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

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-methyl-5-phenyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-methyl-5-phenyl-1H-pyrrole [ACD/IUPAC Name]
1-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)phényl]-2-méthyl-5-phényl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-methyl-5-phenyl- [ACD/Index Name]
2,5-dimethyl-1-[4-(2-methyl-5-phenylpyrrol-1-yl)phenyl]pyrrole
313483-19-1 [RN]

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

BAS 13120242 [DBID]
ZINC01410371 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 493.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 251.9±25.4 °C
    Index of Refraction: 1.603
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.23
    ACD/LogD (pH 5.5): 6.43
    ACD/BCF (pH 5.5): 45289.43
    ACD/KOC (pH 5.5): 74876.46
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 45289.43
    ACD/KOC (pH 7.4): 74876.46
    Polar Surface Area: 10 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 39.0±7.0 dyne/cm
    Molar Volume: 307.7±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-008 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):  0.01632
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   4.06E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3016
 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):  9.64E-006 Pa (7.23E-008 mm Hg)
  Log Koa (Koawin est  ): 18.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  1.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+007
      Log Koc:  7.083 

 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 = 4.458 (BCF = 2.87e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.605E+007  hours   (1.086E+006 days)
    Half-Life from Model Lake : 2.842E+008  hours   (1.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.00219         1.28         1000       
   Water     2.02            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.77e+003 hr

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