ChemSpider 2D Image | 1,1'-(4,4'-Biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole) | C24H24N2

1,1'-(4,4'-Biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole)

  • Molecular FormulaC24H24N2
  • Average mass340.461 Da
  • Monoisotopic mass340.193939 Da
  • ChemSpider ID1024816

More details:

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

1,1'-(4,4'-Biphenyldiyl)bis(2,5-dimethyl-1H-pyrrol) [German] [ACD/IUPAC Name]
1,1'-(4,4'-Biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole) [ACD/IUPAC Name]
1,1'-(4,4'-Biphényldiyl)bis(2,5-diméthyl-1H-pyrrole) [French] [ACD/IUPAC Name]
1H-Pyrrole, 1,1'-[1,1'-biphenyl]-4,4'-diylbis[2,5-dimethyl- [ACD/Index Name]
1,1'-biphenyl-4,4'-diylbis(2,5-dimethyl-1H-pyrrole)
1-[4'-(2,5-dimethyl-1H-pyrrol-1-yl)[1,1'-biphenyl]-4-yl]-2,5-dimethyl-1H-pyrrole
1-[4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]phenyl]-2,5-dimethylpyrrole
1-{4-[4-(2,5-dimethylpyrrolyl)phenyl]phenyl}-2,5-dimethylpyrrole
74380-19-1 [RN]

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

A0330/0015142 [DBID]
AK-918/40177416 [DBID]
BAS 00260709 [DBID]
EU-0000733 [DBID]
ZINC00991373 [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: 503.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 258.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.54
    ACD/LogD (pH 5.5): 6.85
    ACD/BCF (pH 5.5): 94114.01
    ACD/KOC (pH 5.5): 126392.49
    ACD/LogD (pH 7.4): 6.85
    ACD/BCF (pH 7.4): 94114.01
    ACD/KOC (pH 7.4): 126392.49
    Polar Surface Area: 10 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 322.9±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.004587
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.6183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0363
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7962
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 19.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  4.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 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): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+007
      Log Koc:  7.292 

 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 = 4.473 (BCF = 2.973e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.929E+007  hours   (8.038E+005 days)
    Half-Life from Model Lake : 2.105E+008  hours   (8.769E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00316         1.28         1000       
   Water     1.3             1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.7e+003 hr

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