ChemSpider 2D Image | ETHYL 4-METHYLPYRROLE-3-CARBOXYLATE | C8H11NO2

ETHYL 4-METHYLPYRROLE-3-CARBOXYLATE

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID205030

More details:

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

1H-Pyrrole-3-carboxylic acid, 4-methyl-, ethyl ester [ACD/Index Name]
2199-49-7 [RN]
4-Méthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-methyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
ETHYL 4-METHYLPYRROLE-3-CARBOXYLATE
Ethyl-4-methyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(4E)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-5-oxazolone
[2199-49-7] [RN]
3-CARBETHOXY-4-METHYLPYRROLE
4-Methylpyrrole-3-carboxylic acid ethyl ester
More...

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

CCRIS 4693 [DBID]
NSC35994 [DBID]
ZINC01668534 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25082
      36/37/38 Alfa Aesar B25082
      H315-H319-H335 Alfa Aesar B25082
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25082
      Warning Alfa Aesar B25082
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25082

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 129.0±21.8 °C
Index of Refraction: 1.518
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.50
ACD/KOC (pH 5.5): 280.99
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.50
ACD/KOC (pH 7.4): 280.99
Polar Surface Area: 42 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 138.4±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) =  1.75
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    Subcooled liquid VP: 0.0233 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):  1093
       log Kow used: 2.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5374.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (exp database)
  Log Kaw used:  -5.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9035
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7079
   Biowin6 (MITI Non-Linear Model):   0.8243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3917
 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):  3.11 Pa (0.0233 mm Hg)
  Log Koa (Koawin est  ): 7.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-007 
       Octanol/air (Koa) model:  9.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-005 
       Mackay model           :  7.72E-005 
       Octanol/air (Koa) model:  0.000774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6286 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.2
      Log Koc:  2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.948 (BCF = 8.867)
       log Kow used: 2.14 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.912E+004  hours   (796.7 days)
    Half-Life from Model Lake : 2.087E+005  hours   (8696 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.209           2.71         1000       
   Water     27.6            360          1000       
   Soil      72              720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 486 hr

Click to predict properties on the Chemicalize site


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