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ChemSpider 2D Image | Dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate | C9H11NO4

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

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID10277091

More details:

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

1H-Pyrrole-2,4-dicarboxylic acid, 3-methyl-, dimethyl ester [ACD/Index Name]
2,4-DIMETHYL 3-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE
3780-42-5 [RN]
3-Méthyl-1H-pyrrole-2,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3-Methylpyrrole-2,4-dicarboxylic acid dimethyl ester
Dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-3-methyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
[3780-42-5] [RN]
1H-Pyrrole-2,4-dicarboxylic acid, 3-methyl-, 2,4-dimethyl ester
3-Methylpyrrole-2,4-dicarboxylic aciddimethylester
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 341.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.0±26.5 °C
    Index of Refraction: 1.526
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.60
    ACD/KOC (pH 5.5): 259.98
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.60
    ACD/KOC (pH 7.4): 259.98
    Polar Surface Area: 68 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 159.8±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00491  (Modified Grain method)
    Subcooled liquid VP: 0.00491 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):  5235
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0567
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8635
   Biowin6 (MITI Non-Linear Model):   0.8995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5534
 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):  0.655 Pa (0.00491 mm Hg)
  Log Koa (Koawin est  ): 8.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-006 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1531 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.24
      Log Koc:  1.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.144 (BCF = 1.394)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+006  hours   (8.235E+004 days)
    Half-Life from Model Lake : 2.156E+007  hours   (8.983E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00918         25.3         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

    Click to predict properties on the Chemicalize site


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