ChemSpider 2D Image | MFCD05863634 | C13H25NO4

MFCD05863634

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID16497858

More details:

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

3-((tert-Butoxycarbonyl)amino)-4-ethylhexanoic acid
3-[(tert-Butoxycarbonyl)amino]-4-ethylhexanoic acid
3-tert-Butoxycarbonylamino-4-ethyl-hexanoic acid
4-Ethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoic acid [ACD/IUPAC Name]
4-Ethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexansäure [German] [ACD/IUPAC Name]
Acide 4-éthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-ethyl- [ACD/Index Name]
MFCD05863634
3-{[(tert-butoxy)carbonyl]amino}-4-ethylhexanoic acid
3-Boc-Amino-4-ethyl-hexanoic acid
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.9±6.0 kJ/mol
Flash Point: 188.5±23.2 °C
Index of Refraction: 1.463
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 4.24
ACD/KOC (pH 5.5): 44.21
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 250.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  68.76
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5924
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.1391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0370
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 12.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8384 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.8
      Log Koc:  2.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+008  hours   (4.745E+006 days)
    Half-Life from Model Lake : 1.242E+009  hours   (5.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       6.21e-005       7.82         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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