ChemSpider 2D Image | Ethyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate | C13H21NO2

Ethyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID10183446

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

1H-Pyrrole-2-carboxylic acid, 4-(1,1-dimethylethyl)-3,5-dimethyl-, ethyl ester [ACD/Index Name]
28991-95-9 [RN]
3,5-Diméthyl-4-(2-méthyl-2-propanyl)-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,5-dimethyl-4-(2-methyl-2-propanyl)-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Ethyl-3,5-dimethyl-4-(2-methyl-2-propanyl)-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
4-TERT-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER
4-tert-Butyl-3,5-dimethyl-1H-pyrrole-2-carboxylicacid ethyl ester
4-tert-Butyl-3,5-dimethyl-1H-pyrrole-2-carboxylicacidethylester
ethyl 4-(tert-butyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 320.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.4±24.6 °C
    Index of Refraction: 1.500
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 932.01
    ACD/KOC (pH 5.5): 4615.23
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 954.00
    ACD/KOC (pH 7.4): 4724.16
    Polar Surface Area: 42 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 221.4±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) =  4.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  314.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  95.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
        Subcooled liquid VP: 0.000887 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):  8.405
           log Kow used: 4.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  42.015 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.44E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.433E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.21  (KowWin est)
      Log Kaw used:  -5.001  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.211
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7408
       Biowin2 (Non-Linear Model)     :   0.9660
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4841  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4640  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5931
       Biowin6 (MITI Non-Linear Model):   0.5114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3621
     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):  0.118 Pa (0.000887 mm Hg)
      Log Koa (Koawin est  ): 9.211
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.54E-005 
           Octanol/air (Koa) model:  0.000399 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000915 
           Mackay model           :  0.00203 
           Octanol/air (Koa) model:  0.0309 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.8804 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.311 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1544
          Log Koc:  3.189 
    
     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 = 2.541 (BCF = 347.6)
           log Kow used: 4.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3587  hours   (149.5 days)
        Half-Life from Model Lake : 3.926E+004  hours   (1636 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.47  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    40.06  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.102           2.62         1000       
       Water     16.2            900          1000       
       Soil      77.5            1.8e+003     1000       
       Sediment  6.22            8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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