ChemSpider 2D Image | TERT-BUTYL 3,4,5-TRIMETHYL-2-PYRROLECARBOXYLATE | C12H19NO2

TERT-BUTYL 3,4,5-TRIMETHYL-2-PYRROLECARBOXYLATE

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID508781

More details:

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

1H-Pyrrole-2-carboxylic acid, 3,4,5-trimethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,4,5-trimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
3,4,5-Triméthyl-1H-pyrrole-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
50634-31-6 [RN]
tert-Butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
TERT-BUTYL 3,4,5-TRIMETHYL-2-PYRROLECARBOXYLATE
tert-butyl 3,4,5-trimethylpyrrole-2-carboxylate
TERT-BUTYL3,4,5-TRIMETHYL-2-PYRROLECARBOXYLATE

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

MFCD00010682 [DBID]
288918_ALDRICH [DBID]
ZINC00056661 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.1±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.36
ACD/KOC (pH 5.5): 3206.75
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.85
ACD/KOC (pH 7.4): 3238.29
Polar Surface Area: 42 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 204.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000488  (Modified Grain method)
    Subcooled liquid VP: 0.00189 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):  26.17
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6265
   Biowin6 (MITI Non-Linear Model):   0.5766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6803
 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):  0.252 Pa (0.00189 mm Hg)
  Log Koa (Koawin est  ): 8.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00043 
       Mackay model           :  0.000951 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8015 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  773.2
      Log Koc:  2.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.163 (BCF = 145.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4605  hours   (191.9 days)
    Half-Life from Model Lake : 5.036E+004  hours   (2098 days)

 Removal In Wastewater Treatment:
    Total removal:              19.09  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0593          1.4          1000       
   Water     17.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  2.13            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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