ChemSpider 2D Image | 1-(4-Methoxyphenyl)-1H-pyrrole | C11H11NO

1-(4-Methoxyphenyl)-1H-pyrrole

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID239676

More details:

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

1-(4-Methoxyphenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1H-pyrrole [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-1H-pyrrole
1-(4-Méthoxyphényl)-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-(4-methoxyphenyl)- [ACD/Index Name]
5145-71-1 [RN]
MFCD00128350 [MDL number]
[5145-71-1] [RN]
1-(4-methoxyphenyl)pyrrole
1-(p-Methoxyphenyl)pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

452955_ALDRICH [DBID]
AIDS067279 [DBID]
AIDS-067279 [DBID]
EU-0009038 [DBID]
NSC116798 [DBID]
NSC215974 [DBID]
ZINC00177193 [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: 278.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 122.0±22.6 °C
Index of Refraction: 1.543
Molar Refractivity: 53.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.86
ACD/KOC (pH 5.5): 1044.69
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.86
ACD/KOC (pH 7.4): 1044.69
Polar Surface Area: 14 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 169.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00218  (Modified Grain method)
    Subcooled liquid VP: 0.00489 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):  280.2
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-009  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7970
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4582
   Biowin6 (MITI Non-Linear Model):   0.4572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 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):  0.652 Pa (0.00489 mm Hg)
  Log Koa (Koawin est  ): 9.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-006 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000166 
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1920 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2412
      Log Koc:  3.382 

 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 = 1.397 (BCF = 24.96)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      930.9  hours   (38.79 days)
    Half-Life from Model Lake : 1.027E+004  hours   (427.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.211           2.03         1000       
   Water     26.4            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.265           3.24e+003    0          
     Persistence Time: 451 hr

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