ChemSpider 2D Image | Ethyl 3,5-Dimethyl-4-Ethyl-2-Pyrrolecarboxylate | C11H17NO2

Ethyl 3,5-Dimethyl-4-Ethyl-2-Pyrrolecarboxylate

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID121144

More details:






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

1H-Pyrrole-2-carboxylic acid, 4-ethyl-3,5-dimethyl-, ethyl ester [ACD/Index Name]
2199-47-5 [RN]
3,5-Dimethyl-4-ethyl-1H-pyrrole-2-carboxylic acid ethyl ester
4-Éthyl-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,5-Dimethyl-4-Ethyl-2-Pyrrolecarboxylate
Ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-ethyl-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00030376 [MDL number]
[2199-47-5]
1H-Pyrrole-2-carboxylic acid,4-ethyl-3,5-dimethyl-,ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_002027 [DBID]
NSC22702 [DBID]
ZINC00132466 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 306.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.3±24.6 °C
Index of Refraction: 1.512
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.01
ACD/KOC (pH 5.5): 1639.63
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.30
ACD/KOC (pH 7.4): 1649.35
Polar Surface Area: 42 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 187.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000544  (Modified Grain method)
    Subcooled liquid VP: 0.00189 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):  65.22
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9928
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5524
   Biowin6 (MITI Non-Linear Model):   0.5727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0095
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.252 Pa (0.00189 mm Hg)
  Log Koa (Koawin est  ): 8.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  9.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00043 
       Mackay model           :  0.000951 
       Octanol/air (Koa) model:  0.00756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9637 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  677
      Log Koc:  2.831 

 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 = 1.870 (BCF = 74.19)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5930  hours   (247.1 days)
    Half-Life from Model Lake : 6.481E+004  hours   (2700 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           2.57         1000       
   Water     17.9            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.888           8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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