ChemSpider 2D Image | 5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid | C13H12BrNO2

5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

  • Molecular FormulaC13H12BrNO2
  • Average mass294.144 Da
  • Monoisotopic mass293.005127 Da
  • ChemSpider ID670839

More details:

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

5-Brom-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 5-bromo-2-(2,5-diméthyl-1H-pyrrol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)- [ACD/Index Name]
2-(2,5-dimethylpyrrolyl)-5-bromobenzoic acid
340311-70-8 [RN]
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
5-Bromo-2-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 02519798 [DBID]
BIM-0001329.P001 [DBID]
CBMicro_001293 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 422.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 209.3±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 70.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 2.44
    ACD/KOC (pH 5.5): 10.97
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.36
    Polar Surface Area: 42 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 201.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-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):  3.674
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.419 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 :   3.22E-013  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.6749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.3092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  0.000851 Pa (6.38E-006 mm Hg)
  Log Koa (Koawin est  ): 15.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.128 

 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: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.457E+008  hours   (6.073E+006 days)
    Half-Life from Model Lake :  1.59E+009  hours   (6.625E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       5.69e-005       1.28         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement