ChemSpider 2D Image | 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid | C13H13NO3

3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid

  • Molecular FormulaC13H13NO3
  • Average mass231.247 Da
  • Monoisotopic mass231.089539 Da
  • ChemSpider ID679080

More details:

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

3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid [ACD/IUPAC Name]
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-benzoic acid
340315-24-4 [RN]
Acide 3-(2,5-diméthyl-1H-pyrrol-1-yl)-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxy- [ACD/Index Name]
[340315-24-4] [RN]
3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-
3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02195110 [DBID]
AIDS347833 [DBID]
AIDS-347833 [DBID]
BAS 02981114 [DBID]
BIM-0001231.P001 [DBID]
CBMicro_001230 [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: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 29.31
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 185.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  237.8
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.149 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-017  atm-m3/mole
   Group Method:   2.03E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -14.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0395
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5894
   Biowin6 (MITI Non-Linear Model):   0.4995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0383
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 17.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  9.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9320 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): 0.541 (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: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.386E+011  hours   (1.827E+010 days)
    Half-Life from Model Lake : 4.785E+012  hours   (1.994E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       3.1e-008        1.28         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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