ChemSpider 2D Image | 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate | C14H21NO4

2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC14H21NO4
  • Average mass267.321 Da
  • Monoisotopic mass267.147064 Da
  • ChemSpider ID3551450

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

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester [ACD/Index Name]
2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
2-(tert-Butyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
3,5-Diméthyl-1H-pyrrole-2,4-dicarboxylate de 4-éthyle et de 2-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid-2 -butyl-4-ethyl ester
4-Ethyl 2-(2-methyl-2-propanyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
4-Ethyl-2-(2-methyl-2-propanyl)-3,5-dimethyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
86770-31-2 [RN]
MFCD02179394 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 386.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±26.5 °C
    Index of Refraction: 1.510
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.52
    ACD/KOC (pH 5.5): 3116.72
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 533.52
    ACD/KOC (pH 7.4): 3116.72
    Polar Surface Area: 68 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 242.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000251 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):  19.52
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8059
   Biowin6 (MITI Non-Linear Model):   0.7723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1903
 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):  0.0335 Pa (0.000251 mm Hg)
  Log Koa (Koawin est  ): 10.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-005 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00323 
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4014 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.6
      Log Koc:  2.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.216E-002  L/mol-sec
  Kb Half-Life at pH 8:     153.791  days   
  Kb Half-Life at pH 7:       4.211  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.993 (BCF = 98.35)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.741E+005  hours   (2.809E+004 days)
    Half-Life from Model Lake : 7.354E+006  hours   (3.064E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.01            5.09         1000       
   Water     11.9            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.863           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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