ChemSpider 2D Image | 2-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl methyl 5-nitroisophthalate | C20H20N2O9

2-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl methyl 5-nitroisophthalate

  • Molecular FormulaC20H20N2O9
  • Average mass432.381 Da
  • Monoisotopic mass432.116882 Da
  • ChemSpider ID1789054

More details:






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

1,3-Benzenedicarboxylic acid, 5-nitro-, 2-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl methyl ester [ACD/Index Name]
2-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl methyl 5-nitroisophthalate [ACD/IUPAC Name]
2-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl-methyl-5-nitroisophthalat [German] [ACD/IUPAC Name]
5-Nitroisophtalate de 2-[4-(éthoxycarbonyl)-3,5-diméthyl-1H-pyrrol-2-yl]-2-oxoéthyle et de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.14
ACD/KOC (pH 5.5): 2286.66
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.14
ACD/KOC (pH 7.4): 2286.66
Polar Surface Area: 158 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 318.3±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-009 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):  4.457
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8754
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5944
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3913
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 17.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  1.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2465 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7736
      Log Koc:  3.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.808  hours  
  Kb Half-Life at pH 7:      18.078  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.484 (BCF = 3.05)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.339E+013  hours   (3.474E+012 days)
    Half-Life from Model Lake : 9.097E+014  hours   (3.79E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.61e-008       5.01         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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