ChemSpider 2D Image | Methyl 3-hydroxy-1H-pyrrole-2-carboxylate | C6H7NO3

Methyl 3-hydroxy-1H-pyrrole-2-carboxylate

  • Molecular FormulaC6H7NO3
  • Average mass141.125 Da
  • Monoisotopic mass141.042587 Da
  • ChemSpider ID10724113

More details:

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

1H-Pyrrole-2-carboxylic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
3-Hydroxy-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
79068-31-8 [RN]
Methyl 3-hydroxy-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-3-hydroxy-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
[79068-31-8] [RN]
1H-Pyrrole-2-carboxylic acid, 3-hydroxy-, methyl ester (9CI)
1H-Pyrrole-2-carboxylicacid,3-hydroxy-,methylester(9CI)
3-hydroxy-1H-Pyrrole-2-carboxylic acid methyl ester
DS-6996
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 264.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 113.6±21.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 34.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.26
    ACD/KOC (pH 5.5): 126.67
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.71
    ACD/KOC (pH 7.4): 135.86
    Polar Surface Area: 62 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 104.1±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00372 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):  5.23e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9703
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0839  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7171
   Biowin6 (MITI Non-Linear Model):   0.8383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8182
 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):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 9.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.00168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3576 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.5
      Log Koc:  1.842 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+008  hours   (4.767E+006 days)
    Half-Life from Model Lake : 1.248E+009  hours   (5.2E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000142        1.28         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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