ChemSpider 2D Image | (2S)-2-[(tert-Butoxycarbonyl)amino]non-8-enoic acid | C14H25NO4

(2S)-2-[(tert-Butoxycarbonyl)amino]non-8-enoic acid

  • Molecular FormulaC14H25NO4
  • Average mass271.353 Da
  • Monoisotopic mass271.178345 Da
  • ChemSpider ID9682113

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-8-nonenoic acid [ACD/IUPAC Name]
(2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-8-nonensäure [German] [ACD/IUPAC Name]
(2S)-2-[(tert-Butoxycarbonyl)amino]non-8-enoic acid
(2S)-2-{[(tert-butoxy)carbonyl]amino}non-8-enoic acid
300831-21-4 [RN]
8-Nonenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)- [ACD/Index Name]
Acide (2S)-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-8-nonénoïque [French] [ACD/IUPAC Name]
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
(2S)-N-Boc-2-amino-non-8-enoic acid
(2S)-N-Boc-amino-non-8-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 422.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±6.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.473
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 2.19
    ACD/KOC (pH 5.5): 17.43
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 262.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-006  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  25.34
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.2379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1934
 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):  0.00815 Pa (6.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2452 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.1
      Log Koc:  2.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+006  hours   (2.465E+005 days)
    Half-Life from Model Lake : 6.455E+007  hours   (2.69E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0012          4.18         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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