ChemSpider 2D Image | 3-carboxy-1-methyl-1H-pyrrole-2-acetic acid | C8H9NO4

3-carboxy-1-methyl-1H-pyrrole-2-acetic acid

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID2286646

More details:

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

1H-Pyrrole-2-acetic acid, 3-carboxy-1-methyl- [ACD/Index Name]
2-(Carboxymethyl)-1-methyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
2-(Carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
281-140-1 [EINECS]
3-carboxy-1-methyl-1H-pyrrole-2-acetic acid
83863-74-5 [RN]
Acide 2-(carboxyméthyl)-1-méthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
(3-Carboxy-1-methyl-1H-pyrrol-2-yl)acetic acid
[83863-74-5] [RN]
2-(carboxymethyl)-1-methyl-1h-pyrrole-3-carboxylicacid
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 414.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 204.2±24.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 44.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.50
    ACD/LogD (pH 7.4): -3.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 131.9±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  3.062e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46367 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 :   3.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9083  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6865
   Biowin6 (MITI Non-Linear Model):   0.7216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8962
 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):  0.00761 Pa (5.71E-005 mm Hg)
  Log Koa (Koawin est  ): 12.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000394 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8826 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.3
      Log Koc:  2.073 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+010  hours   (1.032E+009 days)
    Half-Life from Model Lake : 2.701E+011  hours   (1.126E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.44e-007       5.85         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

    Click to predict properties on the Chemicalize site


    Advertisement