ChemSpider 2D Image | 2,2'-(Mesitylmethylene)bis(1H-pyrrole) | C18H20N2

2,2'-(Mesitylmethylene)bis(1H-pyrrole)

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID9955072

More details:

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

159152-14-4 [RN]
1H-Pyrrole, 2,2'-[(2,4,6-trimethylphenyl)methylene]bis- [ACD/Index Name]
2,2'-(Mesitylmethylen)bis(1H-pyrrol) [German] [ACD/IUPAC Name]
2,2'-(Mesitylmethylene)bis(1H-pyrrole) [ACD/IUPAC Name]
2,2'-(Mésitylméthylène)bis(1H-pyrrole) [French] [ACD/IUPAC Name]
2-(Dipyrrol-2-yl)methyl mesitylene
2-(dipyrrol-2-yl)methylmesitylene
2,2-(mesitylmethylene)bis(1h-pyrrole)
2,2'-[(2,4,6-Trimethylphenyl)methylene]di(1H-pyrrole)
2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 199.3±18.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2689.79
    ACD/KOC (pH 5.5): 9921.74
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2689.80
    ACD/KOC (pH 7.4): 9921.76
    Polar Surface Area: 32 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 238.1±3.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 9.37E-006 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):  0.59
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8404
   Biowin2 (Non-Linear Model)     :   0.8268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1060
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1240
 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):  0.00125 Pa (9.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0798 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3480 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.785E+005
      Log Koc:  5.762 

 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 = 3.378 (BCF = 2387)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.432E+006  hours   (2.68E+005 days)
    Half-Life from Model Lake : 7.017E+007  hours   (2.924E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000863        1.27         1000       
   Water     6.61            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

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