ChemSpider 2D Image | Ethyl 3,5-Dimethyl-2-pyrrolecarboxylate | C9H13NO2

Ethyl 3,5-Dimethyl-2-pyrrolecarboxylate

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID121141

More details:






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

1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester [ACD/Index Name]
2199-44-2 [RN]
3,5-Diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl 3,5-Dimethyl-2-pyrrolecarboxylate
ethyl 3,5-dimethylpyrrole-2-carboxylate
Ethyl-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00010645 [MDL number]
(2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-phenylacetic acid
[2199-44-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

288926_SIAL [DBID]
CCRIS 4693 [DBID]
EU-0066793 [DBID]
IFLab1_005847 [DBID]
NSC10763 [DBID]
NSC121772 [DBID]
SDCCGMLS-0066154.P001 [DBID]
ZINC00038817 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 268.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.4±25.9 °C
Index of Refraction: 1.516
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.25
ACD/KOC (pH 5.5): 436.60
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.25
ACD/KOC (pH 7.4): 436.64
Polar Surface Area: 42 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 154.7±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00481  (Modified Grain method)
    Subcooled liquid VP: 0.00972 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):  688.7
       log Kow used: 2.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1749.8 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9515
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6994
   Biowin6 (MITI Non-Linear Model):   0.7905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  1.3 Pa (0.00972 mm Hg)
  Log Koa (Koawin est  ): 7.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9337 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8013  hours   (333.9 days)
    Half-Life from Model Lake : 8.752E+004  hours   (3647 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.13            1.27         1000       
   Water     28.3            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 447 hr




                    

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