2-Methyl-2-propanyl {[(2E)-5-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-hexen-1-yl]oxy}acetate

Molecular FormulaC₁₈H₃₃NO₅
Average mass343.458 Da
Monoisotopic mass343.235870 Da
ChemSpider ID4517145

- Double-bond stereo

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Names and Synonyms

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

{[(2E)-5-Méthyl-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-2-hexén-1-yl]oxy}acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

2-Methyl-2-propanyl {[(2E)-5-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-hexen-1-yl]oxy}acetate [ACD/IUPAC Name]

2-Methyl-2-propanyl-{[(2E)-5-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-hexen-1-yl]oxy}acetat [German] [ACD/IUPAC Name]

Acetic acid, 2-[[(2E)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-2-hexen-1-yl]oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]

3-Oxanon-(5E)-enoic acid, 7-[(t-butoxycarbonyl)amino]-8-methyl-, t-butyl ester

tert-Butyl (((2E)-4-[(tert-butoxycarbonyl)amino]-5-methyl-2-hexenyl)oxy)acetate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2130 (estimated with error: 89) NIST Spectra mainlib_163454

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

Density:	1.0±0.1 g/cm³
Boiling Point:	430.6±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	68.6±3.0 kJ/mol
Flash Point:	214.2±27.3 °C
Index of Refraction:	1.463
Molar Refractivity:	94.2±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	4.35
ACD/LogD (pH 5.5):	3.96
ACD/BCF (pH 5.5):	606.54
ACD/KOC (pH 5.5):	3416.44
ACD/LogD (pH 7.4):	3.96
ACD/BCF (pH 7.4):	606.52
ACD/KOC (pH 7.4):	3416.31
Polar Surface Area:	74 Å²
Polarizability:	37.4±0.5 10^-24cm³
Surface Tension:	32.6±3.0 dyne/cm
Molar Volume:	342.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  2.407
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1225
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1007  (months      )
   Biowin4 (Primary Survey Model) :   3.4582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1404
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9811
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 11.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1845 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.7845 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.455 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.213E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.767  days   
  Kb Half-Life at pH 7:      97.675  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.411 (BCF = 257.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+006  hours   (1E+005 days)
    Half-Life from Model Lake : 2.619E+007  hours   (1.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00199         1.23         1000       
   Water     8.72            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.88            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

Click to predict properties on the Chemicalize site

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2-Methyl-2-propanyl {[(2E)-5-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-hexen-1-yl]oxy}acetate

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