ChemSpider 2D Image | ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE | C11H15NO3

ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID16056

More details:






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

1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester [ACD/Index Name]
2386-26-7 [RN]
4-Acétyl-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE
Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-acetyl-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
Ethyl-4-Acetyl-3,5-Dimethylpyrrole-2-Carboxylate
[2386-26-7] [RN]
15280-58-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022373 [DBID]
A0602/0027842 [DBID]
AI3-18675 [DBID]
AIDS019604 [DBID]
AIDS-019604 [DBID]
BIM-0013287.P001 [DBID]
CBMicro_013151 [DBID]
CCRIS 4693 [DBID]
Maybridge1_002117 [DBID]
NSC 10765 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 359.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.0±27.9 °C
Index of Refraction: 1.522
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.70
ACD/KOC (pH 5.5): 355.46
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.70
ACD/KOC (pH 7.4): 355.46
Polar Surface Area: 59 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 186.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000449 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):  798.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6537.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.811E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6843
   Biowin6 (MITI Non-Linear Model):   0.7000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2607
 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):  0.0599 Pa (0.000449 mm Hg)
  Log Koa (Koawin est  ): 10.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-005 
       Octanol/air (Koa) model:  0.00333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00399 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5615 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.4
      Log Koc:  1.781 

 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 = -0.015 (BCF = 0.9657)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.924E+006  hours   (2.052E+005 days)
    Half-Life from Model Lake : 5.372E+007  hours   (2.238E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00165         3.44         1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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