ChemSpider 2D Image | 3-Methylpyrrole-2,4-dicarboxylic acid | C7H7NO4

3-Methylpyrrole-2,4-dicarboxylic acid

  • Molecular FormulaC7H7NO4
  • Average mass169.135 Da
  • Monoisotopic mass169.037506 Da
  • ChemSpider ID391953

More details:






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

1H-Pyrrole-2,4-dicarboxylic acid, 3-methyl- [ACD/Index Name]
3780-41-4 [RN]
3-Methyl-1H-pyrrol-2,4-dicarbonsäure [German] [ACD/IUPAC Name]
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid [ACD/IUPAC Name]
3-Methylpyrrole-2,4-dicarboxylic acid
3-Methyl-pyrrole-2,4-dicarboxylic acid
Acide 3-méthyl-1H-pyrrole-2,4-dicarboxylique [French] [ACD/IUPAC Name]
[3780-41-4]
2,4-dicarboxy-3-methylpyrrole
'3780-41-4
More...

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

C12477 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26000]
    • Safety:

      20/21/22 Novochemy [NC-26000]
      20/21/36/37/39 Novochemy [NC-26000]
      GHS07; GHS09 Novochemy [NC-26000]
      H332; H403 Novochemy [NC-26000]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-26000]
      R52/53 Novochemy [NC-26000]
      TBC SynQuest 4H58-1-539
      Warning Novochemy [NC-26000]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 109.1±3.0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  5992
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6927.2 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 :   4.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -12.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0126
   Biowin6 (MITI Non-Linear Model):   0.9507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9000
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7971 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.49
      Log Koc:  1.816 

 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: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+011  hours   (7.814E+009 days)
    Half-Life from Model Lake : 2.046E+012  hours   (8.525E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.15e-008       17.3         1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 623 hr




                    

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