ChemSpider 2D Image | 1,1'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole) | C26H28N2

1,1'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole)

  • Molecular FormulaC26H28N2
  • Average mass368.514 Da
  • Monoisotopic mass368.225250 Da
  • ChemSpider ID1398273

More details:






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

1,1'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2,5-dimethyl-1H-pyrrol) [German] [ACD/IUPAC Name]
1,1'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2,5-dimethyl-1H-pyrrole) [ACD/IUPAC Name]
1,1'-(3,3'-Diméthyl-4,4'-biphényldiyl)bis(2,5-diméthyl-1H-pyrrole) [French] [ACD/IUPAC Name]
1H-Pyrrole, 1,1'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[2,5-dimethyl- [ACD/Index Name]
1-[4'-(2,5-dimethyl-1H-pyrrol-1-yl)-3,3'-dimethyl[1,1'-biphenyl]-4-yl]-2,5-dimethyl-1H-pyrrole
1-[4-[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl]-2-methylphenyl]-2,5-dimethylpyrrole
330452-01-2 [RN]
AC1LWII1
AGN-PC-0K92H3
AKOS003195912
More...

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

AM-879/40177380 [DBID]
BAS 00687744 [DBID]
ZINC02121718 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 516.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 266.1±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 257851.86
ACD/KOC (pH 5.5): 260035.92
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 257851.86
ACD/KOC (pH 7.4): 260035.92
Polar Surface Area: 10 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 353.2±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-011  (Modified Grain method)
    Subcooled liquid VP: 9.53E-009 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):  0.0003605
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-014  atm-m3/mole
   Group Method:   6.43E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -11.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.7753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   2.9049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0533
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3488
 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):  1.27E-006 Pa (9.53E-009 mm Hg)
  Log Koa (Koawin est  ): 20.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  4.69E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8160 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.355E+007
      Log Koc:  7.729 

 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 = 2.974 (BCF = 941.1)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.748E+007  hours   (7.283E+005 days)
    Half-Life from Model Lake : 1.907E+008  hours   (7.945E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0074          1.28         1000       
   Water     1.3             1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 5.23e+003 hr




                    

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