ChemSpider 2D Image | 3-(5-(4-methoxyphenyl)-1H-pyrrol-2-yl)propanoic acid | C14H15NO3

3-(5-(4-methoxyphenyl)-1H-pyrrol-2-yl)propanoic acid

  • Molecular FormulaC14H15NO3
  • Average mass245.274 Da
  • Monoisotopic mass245.105194 Da
  • ChemSpider ID599411

More details:

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

1H-Pyrrole-2-propanoic acid, 5-(4-methoxyphenyl)- [ACD/Index Name]
3-(5-(4-methoxyphenyl)-1H-pyrrol-2-yl)propanoic acid
3-[5-(4-Methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid [ACD/IUPAC Name]
3-[5-(4-Methoxyphenyl)-1H-pyrrol-2-yl]propansäure [German] [ACD/IUPAC Name]
3-[5-(4-Methoxy-phenyl)-1H-pyrrol-2-yl]-propionic acid
431987-06-3 [RN]
Acide 3-[5-(4-méthoxyphényl)-1H-pyrrol-2-yl]propanoïque [French] [ACD/IUPAC Name]
[431987-06-3] [RN]
1H-PYRROLE-2-PROPANOICACID, 5-(4-METHOXYPHENYL)-
3-[5-(4-METHOXY-PHENYL)-1H-PYRROL-2-YL]-PROPIONICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02257801 [DBID]
A2933/0123429 [DBID]
BAS 03633890 [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: 458.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 231.1±27.3 °C
Index of Refraction: 1.589
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 57.18
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 201.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  165.6
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.15 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 :   4.49E-013  atm-m3/mole
   Group Method:   1.04E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8900
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4023
   Biowin6 (MITI Non-Linear Model):   0.2587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4529
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 13.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  704
      Log Koc:  2.848 

 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: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.817E+008  hours   (3.674E+007 days)
    Half-Life from Model Lake : 9.618E+009  hours   (4.008E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       2.82e-005       1.26         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 775 hr

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