ChemSpider 2D Image | 3-[5-(4-Bromophenyl)-1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]propanoic acid | C21H20BrNO2

3-[5-(4-Bromophenyl)-1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]propanoic acid

  • Molecular FormulaC21H20BrNO2
  • Average mass398.293 Da
  • Monoisotopic mass397.067749 Da
  • ChemSpider ID1106923

More details:

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

1H-Pyrrole-2-propanoic acid, 5-(4-bromophenyl)-1-(3,5-dimethylphenyl)- [ACD/Index Name]
3-[5-(4-Bromophenyl)-1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]propanoic acid [ACD/IUPAC Name]
3-[5-(4-Bromphenyl)-1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[5-(4-bromophényl)-1-(3,5-diméthylphényl)-1H-pyrrol-2-yl]propanoïque [French] [ACD/IUPAC Name]
3-(5-(4-bromophenyl)-1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl)propanoic acid
3-[5-(4-Bromo-phenyl)-1-(3,5-dimethyl-phenyl)-1H-pyrrol-2-yl]-propionic acid
3-[5-(4-bromophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
683808-75-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.7±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 1822.35
    ACD/KOC (pH 5.5): 4129.80
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 28.70
    ACD/KOC (pH 7.4): 65.04
    Polar Surface Area: 42 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 301.2±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-011  (Modified Grain method)
    Subcooled liquid VP: 5.94E-009 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):  0.01525
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029617 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 :   1.34E-014  atm-m3/mole
   Group Method:   8.10E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6843
   Biowin2 (Non-Linear Model)     :   0.1245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0257
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6754
 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):  7.92E-007 Pa (5.94E-009 mm Hg)
  Log Koa (Koawin est  ): 18.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  2.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9239 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+005
      Log Koc:  5.219 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.443E+010  hours   (6.011E+008 days)
    Half-Life from Model Lake : 1.574E+011  hours   (6.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       6.29e-005       1.29         1000       
   Water     1.99            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  55.8            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement