ChemSpider 2D Image | 2,3-Bis(4-methoxyphenyl)-5-methyl-1H-pyrrole | C19H19NO2

2,3-Bis(4-methoxyphenyl)-5-methyl-1H-pyrrole

  • Molecular FormulaC19H19NO2
  • Average mass293.360 Da
  • Monoisotopic mass293.141571 Da
  • ChemSpider ID171450

More details:






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

1H-Pyrrole, 2,3-bis(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
2,3-Bis(4-methoxyphenyl)-5-methyl-1H-pyrrol [German] [ACD/IUPAC Name]
2,3-Bis(4-methoxyphenyl)-5-methyl-1H-pyrrole [ACD/IUPAC Name]
2,3-Bis(4-méthoxyphényl)-5-méthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-PYRROLE,2,3-BIS(4-METHOXYPHENYL)-5-METHYL-
2-Methyl-4,5-bis(p-methoxyphenyl)pyrrole
30011-11-1 [RN]
5-21-05-00384 [Beilstein]
Bimetopyrol
Pyrrole, 2,3-bis(p-methoxyphenyl)-5-methyl-

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

BRN 1540015 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 155.7±19.0 °C
Index of Refraction: 1.585
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1055.38
ACD/KOC (pH 5.5): 5078.72
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1055.39
ACD/KOC (pH 7.4): 5078.78
Polar Surface Area: 34 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 262.6±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 3.96E-007 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):  0.5737
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-010  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9264
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.1334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1977
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+005
      Log Koc:  5.030 

 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 = 3.239 (BCF = 1735)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.254E+004  hours   (939 days)
    Half-Life from Model Lake :  2.46E+005  hours   (1.025E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0362          1.27         1000       
   Water     10.4            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  30.7            8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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