ChemSpider 2D Image | Ethyl 1-(4-butoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate | C20H27NO3

Ethyl 1-(4-butoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID3007160

More details:






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

1-(4-Butoxyphényl)-2,4,5-triméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-butoxyphenyl)-2,4,5-trimethyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-butoxyphenyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-butoxyphenyl)-2,4,5-trimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
1-(4-Butoxy-phenyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
374598-62-6 [RN]
C20H27NO3
ETHYL 1-(4-BUTOXYPHENYL)-2,4,5-TRIMETHYLPYRROLE-3-CARBOXYLATE

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

ZINC04817167 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9086.09
ACD/KOC (pH 5.5): 23713.53
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9086.09
ACD/KOC (pH 7.4): 23713.53
Polar Surface Area: 40 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 314.2±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0447
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-011  atm-m3/mole
   Group Method:   2.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.310E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -8.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1692
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.4857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6840
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.4145 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.16E+004
      Log Koc:  4.790 

 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 = 4.047 (BCF = 1.115e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.109E+004  hours   (2129 days)
    Half-Life from Model Lake : 5.575E+005  hours   (2.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0179          1.2          1000       
   Water     3.34            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  61.1            8.1e+003     0          
     Persistence Time: 2.73e+003 hr




                    

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