ChemSpider 2D Image | 3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid | C13H13NO2

3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID184976

More details:

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

26180-28-9 [RN]
3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 3-(2,5-diméthyl-1H-pyrrol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)- [ACD/Index Name]
3-(2,5-Dimethylpyrrol-1-yl)benzoic acid
3-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid
3-(2,5-dimethylpyrrolyl)benzoic acid
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
Benzoic acid, m-(2,5-dimethylpyrrol-1-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00687694 [DBID]
CBDivE_006896 [DBID]
EU-0004633 [DBID]
MFCD00453922 [DBID]
MLS000053036 [DBID]
SMR000068999 [DBID]
TimTec1_003165 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 401.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 196.9±25.4 °C
    Index of Refraction: 1.579
    Molar Refractivity: 62.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 6.77
    ACD/KOC (pH 5.5): 42.76
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.33
    Polar Surface Area: 42 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 188.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 3.53E-005 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):  29.61
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.281 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 :   8.08E-013  atm-m3/mole
   Group Method:   1.65E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5810
   Biowin6 (MITI Non-Linear Model):   0.5229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2145
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       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): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  811.3
      Log Koc:  2.909 

 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: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.206E+007  hours   (2.169E+006 days)
    Half-Life from Model Lake : 5.679E+008  hours   (2.366E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000125        1.28         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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