ChemSpider 2D Image | Methyl 2-pyrrolecarboxylate | C6H7NO2

Methyl 2-pyrrolecarboxylate

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID120675

More details:

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

1193-62-0 [RN]
1H-Pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, methyl ester [ACD/Index Name]
Methyl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl 2-pyrrolecarboxylate
Methyl Pyrrole-2-carboxylate
Methyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00817048 [MDL number]
[1193-62-0] [RN]
1H-Pyrrole-2-carboxylic acid methyl ester
More...

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

3BEG2CK3LU [DBID]
640425_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC48131 [DBID]
UNII:3BEG2CK3LU [DBID]
ZERO/005887 [DBID]
ZINC00165735 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59437
      36/37/38 Alfa Aesar H59437
      H315-H319-H335 Alfa Aesar H59437
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H59437
      Warning Alfa Aesar H59437
  • Gas Chromatography

    • Retention Index (Kovats):

      1066 (estimated with error: 89) NIST Spectra mainlib_99181, replib_153352, replib_196265, replib_109617

    • Retention Index (Linear):

      2058 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 1193620; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 1193620; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 45, 1997, 3193-3196.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 230.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.1±19.8 °C
Index of Refraction: 1.527
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.63
ACD/KOC (pH 5.5): 119.87
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.63
ACD/KOC (pH 7.4): 119.87
Polar Surface Area: 42 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 105.6±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) =  0.71
    Log Kow (Exper. database match) =  1.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9621
       log Kow used: 1.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50680 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (exp database)
  Log Kaw used:  -5.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7087
   Biowin6 (MITI Non-Linear Model):   0.8506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5581 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (expkow database)

 Volatilization from Water:
    Henry LC:  5.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+004  hours   (466.5 days)
    Half-Life from Model Lake : 1.222E+005  hours   (5093 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.529           7.22         1000       
   Water     38.4            360          1000       
   Soil      61              720          1000       
   Sediment  0.0801          3.24e+003    0          
     Persistence Time: 440 hr

Click to predict properties on the Chemicalize site


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