InChI=1/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2103801
Empirical Formula:	C₁₃H₂₁NO₂
Molecular Weight:	223.3113
Nominal Mass:	223 Da
Average Mass:	223.3113 Da
Monoisotopic Mass:	223.157229 Da

Systematic Name:

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

SMILES:

O=C(OC(C)(C)C)c1c(c(c(n1)C)CC)C Copy

InChI:

InChI=1/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3 Copy

InChIKey:

HSJFMXVYQCWHPK-UHFFFAOYAY

Std. InChI:

InChI=1S/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3 Copy

Std. InChIKey:

HSJFMXVYQCWHPK-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.34	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	31.23 Å²
Index of Refraction:	1.505	Molar Refractivity:	65.52 cm³
Molar Volume:	220.5 cm³	Polarizability:	25.97 10^-24cm³
Surface Tension:	35.4 dyne/cm	Density:	1.012 g/cm³
Flash Point:	151 °C	Enthalpy of Vaporization:	56.83 kJ/mol
Boiling Point:	326.1 °C at 760 mmHg	Vapour Pressure:	0.00022 mmHg at 25°C

                    
 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)         :   0.7955
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4880
   Biowin6 (MITI Non-Linear Model):   0.3755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5099
 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 = 182.6478 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 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    :  1494
      Log Koc:  3.174 

 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 = 2.541 (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       0.0572          1.41         1000       
   Water     16.3            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  6.28            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

SimBioSys LASSO