ChemSpider 2D Image | MFCD01820873 | C14H19NO6

MFCD01820873

  • Molecular FormulaC14H19NO6
  • Average mass297.304 Da
  • Monoisotopic mass297.121246 Da
  • ChemSpider ID533773

More details:

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

1H-Pyrrole-2,4-dicarboxylic acid, 3-(3-methoxy-3-oxopropyl)-5-methyl-, 4-ethyl 2-methyl ester [ACD/Index Name]
3-(3-Méthoxy-3-oxopropyl)-5-méthyl-1H-pyrrole-2,4-dicarboxylate de 4-éthyle et de 2-méthyle [French] [ACD/IUPAC Name]
4-Ethyl 2-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
4-Ethyl-2-methyl-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
MFCD01820873
1H-Pyrrole-2,4-dicarboxylic acid, 3-(3-methoxy-3-oxopropyl)-5-methyl-, 4-ethyl 2-methyl ester (9CI)
298686-26-7 [RN]
methyl 3-[4-(ethoxycarbonyl)-2-(methoxycarbonyl)-5-methylpyrrol-3-yl]propanoate
Pyrrole-2,4-dicarboxylic acid, 3-(3-methoxy-3-oxopropyl)-5-methyl-, 4-ethyl-2-methyl ester

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

MLS000108378 [DBID]
SMR000104337 [DBID]
ZINC00268703 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.4±28.7 °C
Index of Refraction: 1.517
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.96
ACD/KOC (pH 5.5): 547.32
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.96
ACD/KOC (pH 7.4): 547.32
Polar Surface Area: 95 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 245.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-005 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):  179.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1478.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -10.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2379
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9447
   Biowin6 (MITI Non-Linear Model):   0.9154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6713
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7524 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1990
      Log Koc:  3.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.629E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.249  days   
  Kb Half-Life at pH 7:       1.348  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.968 (BCF = 9.296)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.258E+008  hours   (2.191E+007 days)
    Half-Life from Model Lake : 5.736E+009  hours   (2.39E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.7e-005        8.93         1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 727 hr

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