ChemSpider 2D Image | 2-[1-(2-Methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-iodobenzoate | C18H20INO4

2-[1-(2-Methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-iodobenzoate

  • Molecular FormulaC18H20INO4
  • Average mass441.260 Da
  • Monoisotopic mass441.043701 Da
  • ChemSpider ID4219287

More details:






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

2-[1-(2-Methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-iodobenzoate [ACD/IUPAC Name]
2-[1-(2-Methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl-4-iodbenzoat [German] [ACD/IUPAC Name]
4-Iodobenzoate de 2-[1-(2-méthoxyéthyl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-iodo-, 2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 100.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.97
ACD/KOC (pH 5.5): 5590.85
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1206.97
ACD/KOC (pH 7.4): 5590.85
Polar Surface Area: 58 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 298.7±7.0 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.544
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1384  (months      )
   Biowin4 (Primary Survey Model) :   3.1440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2490
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8635
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2939 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  763.1
      Log Koc:  2.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.723E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.656  days   
  Kb Half-Life at pH 7:      46.557  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.609 (BCF = 40.66)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+008  hours   (9.931E+006 days)
    Half-Life from Model Lake :   2.6E+009  hours   (1.083E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000147        1.59         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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