ChemSpider 2D Image | Ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate | C19H25NO4

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

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID799809

More details:






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

1-(2,3-Diméthoxybenzyl)-2,4,5-triméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(2,3-Dimethoxy-benzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
1H-Pyrrole-3-carboxylic acid, 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
372505-35-6 [RN]
C19H25NO4
ethyl 1-[(2,3-dimethoxyphenyl)methyl]-2,4,5-trimethylpyrrole-3-carboxylate

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

MLS000554195 [DBID]
SMR000146512 [DBID]
ZINC00501783 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±27.3 °C
Index of Refraction: 1.524
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1144.76
ACD/KOC (pH 5.5): 5383.04
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1144.76
ACD/KOC (pH 7.4): 5383.04
Polar Surface Area: 50 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 303.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.7074
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.199E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1918
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.4243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2577
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6629 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.316E+004
      Log Koc:  4.119 

 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 = 2.955 (BCF = 902.1)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+006  hours   (7.061E+004 days)
    Half-Life from Model Lake : 1.849E+007  hours   (7.703E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00478         1.25         1000       
   Water     9.68            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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