ChemSpider 2D Image | Ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C18H23NO3

Ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID655836

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

1H-Pyrrole-2-carboxylic acid, 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-, ethyl ester [ACD/Index Name]
4-(4-Éthoxybenzyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
32542-16-8 [RN]
3275-44-3 [RN]
4-(4-Ethoxy-benzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
4-(4-Ethoxy-benzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylicacidethylester
DHOD Inhibitor, 5
ethyl 4-[(4-ethoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00690294 [DBID]
CBDivE_010586 [DBID]
ZINC00198240 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.0±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2296.23
    ACD/KOC (pH 5.5): 8856.04
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2299.39
    ACD/KOC (pH 7.4): 8868.20
    Polar Surface Area: 51 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 274.6±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  0.5043
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0742
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5142
   Biowin6 (MITI Non-Linear Model):   0.3687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1683
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1686 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+004
      Log Koc:  4.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.248 (BCF = 1769)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+006  hours   (6.407E+004 days)
    Half-Life from Model Lake : 1.678E+007  hours   (6.99E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00445         1.94         1000       
   Water     7.71            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  23.3            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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