ChemSpider 2D Image | 3-(1H-Pyrrol-1-yl)benzoic acid | C11H9NO2

3-(1H-Pyrrol-1-yl)benzoic acid

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID643658

More details:






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

3-(1H-Pyrrol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 3-(1H-pyrrol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(1H-pyrrol-1-yl)- [ACD/Index Name]
[61471-45-2]
1-(3-Carboxyphenyl)-1H-pyrrole
3-(1H-Pyrrol-1-yl)benzoic acid 97%
3-(1H-Pyrrol-1-yl)benzoicacid
3-(1-pyrrolyl)benzoic acid
3-(1-pyrrolyl)benzoic acid, 97%
More...

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

MFCD02656610 [DBID]
AN-698/40860033 [DBID]
BAS 03127035 [DBID]
SDCCGMLS-0066033.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 181.6±23.2 °C
Index of Refraction: 1.597
Molar Refractivity: 53.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.42
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 158.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  354.7
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.77 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 :   6.64E-013  atm-m3/mole
   Group Method:   8.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.653E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8353
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5979
   Biowin6 (MITI Non-Linear Model):   0.6289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 13.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4441 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.229E+007  hours   (3.845E+006 days)
    Half-Life from Model Lake : 1.007E+009  hours   (4.195E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000158        2.3          1000       
   Water     18.6            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 754 hr




                    

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