ChemSpider 2D Image | Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate | C11H15NO4

Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID197196

More details:






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

1H-Pyrrole-2,4-dicarboxylic acid, 3-methyl-, diethyl ester [ACD/Index Name]
2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
3-Méthyl-1H-pyrrole-2,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
5448-16-8 [RN]
Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-3-methyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
[5448-16-8] [RN]
3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
3-methyl-1h-pyrrole 2,4-dicarboxylic acid diethylester
3-methyl-1h-pyrrole-2,4-dicarboxylic acid diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC17445 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31207]
    • Safety:

      20/21/22 Novochemy [NC-31207]
      20/21/36/37/39 Novochemy [NC-31207]
      GHS07; GHS09 Novochemy [NC-31207]
      H332; H403 Novochemy [NC-31207]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-31207]
      Warning Novochemy [NC-31207]
      Xn Novochemy [NC-31207]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.4±26.5 °C
Index of Refraction: 1.517
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.61
ACD/KOC (pH 5.5): 585.59
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.61
ACD/KOC (pH 7.4): 585.59
Polar Surface Area: 68 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 192.8±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000863  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  541.6
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3435.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8788
   Biowin6 (MITI Non-Linear Model):   0.9038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6054
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 9.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.000984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.073 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3111 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.1
      Log Koc:  2.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.901 (BCF = 7.954)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+006  hours   (4.995E+004 days)
    Half-Life from Model Lake : 1.308E+007  hours   (5.449E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0138          19.3         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 714 hr




                    

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