ChemSpider 2D Image | Boc-11-Aun-OH | C16H31NO4

Boc-11-Aun-OH

  • Molecular FormulaC16H31NO4
  • Average mass301.422 Da
  • Monoisotopic mass301.225311 Da
  • ChemSpider ID3438269

More details:

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

10436-25-6 [RN]
11-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)undecanoic acid [ACD/IUPAC Name]
11-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)undecansäure [German] [ACD/IUPAC Name]
11-(Boc-amino)undecanoic acid
11-[(TERT-BUTOXYCARBONYL)AMINO]UNDECANOIC ACID
11-{[(tert-butoxy)carbonyl]amino}undecanoic acid
Acide 11-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)undécanoïque [French] [ACD/IUPAC Name]
Boc-11-Aun-OH
MFCD00076902 [MDL number]
Undecanoic acid, 11-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1975656 [DBID]
00045_FLUKA [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: 441.9±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±6.0 kJ/mol
    Flash Point: 221.0±21.2 °C
    Index of Refraction: 1.467
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 105.95
    ACD/KOC (pH 5.5): 581.86
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 9.33
    Polar Surface Area: 76 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 299.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1.631
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5723
   Biowin2 (Non-Linear Model)     :   0.2071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5161
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7098
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 14.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  30.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5040 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  869.9
      Log Koc:  2.939 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E-006  L/mol-sec
  Kb Half-Life at pH 8:    9862.612  years  
  Kb Half-Life at pH 7: 9.863E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+007  hours   (2.183E+006 days)
    Half-Life from Model Lake : 5.716E+008  hours   (2.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000129        10.5         1000       
   Water     8.19            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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