ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid | C14H15NO3

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

  • Molecular FormulaC14H15NO3
  • Average mass245.274 Da
  • Monoisotopic mass245.105194 Da
  • ChemSpider ID813741

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

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-methoxyphenyl)-2,5-dimethyl- [ACD/Index Name]
1H-Pyrrole-3-carboxylicacid, 1-(4-methoxyphenyl)-2,5-dimethyl-
3807-58-7 [RN]
Acide 1-(4-méthoxyphényl)-2,5-diméthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
1-(4-METHOXYPHENYL)-2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBONITRILE [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin e-5-carbonitrile
1-(4-Methoxy-phenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
1-(4-METHOXYPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09662413 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 210.7±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 68.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 227.70
    ACD/KOC (pH 5.5): 1536.14
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 9.75
    ACD/KOC (pH 7.4): 65.75
    Polar Surface Area: 51 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 210.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-007  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  17.4
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-014  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0489
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6791
   Biowin6 (MITI Non-Linear Model):   0.6099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0206
 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):  0.00126 Pa (9.47E-006 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0197 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.5
      Log Koc:  2.771 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.843E+007  hours   (2.851E+006 days)
    Half-Life from Model Lake : 7.465E+008  hours   (3.11E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000109        2.27         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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