ChemSpider 2D Image | 2-Methyl-1-(4-methylphenyl)-5-phenyl-1H-pyrrole | C18H17N

2-Methyl-1-(4-methylphenyl)-5-phenyl-1H-pyrrole

  • Molecular FormulaC18H17N
  • Average mass247.334 Da
  • Monoisotopic mass247.136093 Da
  • ChemSpider ID3620238

More details:

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

1H-Pyrrole, 2-methyl-1-(4-methylphenyl)-5-phenyl- [ACD/Index Name]
2-Methyl-1-(4-methylphenyl)-5-phenyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-5-phenyl-1H-pyrrole [ACD/IUPAC Name]
2-Méthyl-1-(4-méthylphényl)-5-phényl-1H-pyrrole [French] [ACD/IUPAC Name]
2-methyl-1-(4-methylphenyl)-5-phenylpyrrole
2-Methyl-5-phenyl-1-p-tolyl-1H-pyrrole
340304-80-5 [RN]

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

ZINC03904329 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 191.0±22.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7051.88
    ACD/KOC (pH 5.5): 19779.14
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7051.88
    ACD/KOC (pH 7.4): 19779.14
    Polar Surface Area: 5 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 36.4±7.0 dyne/cm
    Molar Volume: 245.9±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  0.4903
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-009  atm-m3/mole
   Group Method:   1.20E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.301E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -6.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8672
   Biowin2 (Non-Linear Model)     :   0.9205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7390
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 12.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.499E+005
      Log Koc:  5.544 

 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 = 3.536 (BCF = 3436)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7675  hours   (319.8 days)
    Half-Life from Model Lake : 8.386E+004  hours   (3494 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  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       0.0305          1.28         1000       
   Water     7.18            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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