ChemSpider 2D Image | 2-Ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate | C13H19NO5

2-Ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC13H19NO5
  • Average mass269.294 Da
  • Monoisotopic mass269.126312 Da
  • ChemSpider ID1900964

More details:






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

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-(2-methoxyethyl) ester [ACD/Index Name]
2-Ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
2-Ethyl-4-(2-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
3,5-Diméthyl-1H-pyrrole-2,4-dicarboxylate de 2-éthyle et de 4-(2-méthoxyéthyle) [French] [ACD/IUPAC Name]
793679-03-5 [RN]
MFCD06363483 [MDL number]

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

ZINC03434790 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.4±26.5 °C
Index of Refraction: 1.511
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.87
ACD/KOC (pH 5.5): 554.87
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.87
ACD/KOC (pH 7.4): 554.87
Polar Surface Area: 78 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 232.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  475.2
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8319
   Biowin6 (MITI Non-Linear Model):   0.8143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0978
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 11.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3281 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.61
      Log Koc:  1.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.200E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.850  days   
  Kb Half-Life at pH 7:       1.830  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.733 (BCF = 5.402)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+008  hours   (4.232E+006 days)
    Half-Life from Model Lake : 1.108E+009  hours   (4.617E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       9.62e-005       6.88         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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