ChemSpider 2D Image | 3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid | C14H17NO8

3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC14H17NO8
  • Average mass327.287 Da
  • Monoisotopic mass327.095428 Da
  • ChemSpider ID206232

More details:

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

1H-Pyrrole-2,3,5-tricarboxylic acid, 4-(3-methoxy-3-oxopropyl)-, 3-ethyl 5-methyl ester [ACD/Index Name]
3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-(éthoxycarbonyl)-5-(méthoxycarbonyl)-4-(3-méthoxy-3-oxopropyl)-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
3-(Ethoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
6333-20-6 [RN]
7153-57-3 [RN]

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

NSC38678 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 241.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 5.83E-007 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):  443.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3887.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -14.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3458
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9095  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1910
   Biowin6 (MITI Non-Linear Model):   0.9747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3087
 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):  7.77E-005 Pa (5.83E-007 mm Hg)
  Log Koa (Koawin est  ): 16.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  5.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.582 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7359 E-12 cm3/molecule-sec
      Half-Life =     1.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.6
      Log Koc:  2.032 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.018E+013  hours   (1.257E+012 days)
    Half-Life from Model Lake : 3.292E+014  hours   (1.372E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.06e-009       38.1         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

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