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ChemSpider 2D Image | Boc-9-Anc-OH | C14H27NO4

Boc-9-Anc-OH

  • Molecular FormulaC14H27NO4
  • Average mass273.368 Da
  • Monoisotopic mass273.194000 Da
  • ChemSpider ID3381799

More details:






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

173435-78-4 [RN]
9-((tert-Butoxycarbonyl)amino)nonanoic acid
9-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)nonanoic acid [ACD/IUPAC Name]
9-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)nonansäure [German] [ACD/IUPAC Name]
Acide 9-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)nonanoïque [French] [ACD/IUPAC Name]
Boc-9-Anc-OH
Nonanoic acid, 9-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
[173435-78-4] [RN]
4-tert-Butoxycarbonylamino-2-hydroxy-butyric acid;(R)-4-N-BOC-AMINO-2-HYDROXYBUTYRIC ACID
9-((Boc)amino)nonanoic 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: 418.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±6.0 kJ/mol
    Flash Point: 207.1±24.0 °C
    Index of Refraction: 1.466
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 33.04
    ACD/KOC (pH 5.5): 252.46
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.05
    Polar Surface Area: 76 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 266.6±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) =  4.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  371.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.05E-006  (Modified Grain method)
        Subcooled liquid VP: 3.96E-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):  16.34
           log Kow used: 4.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  121.41 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 :   1.10E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.714E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.01  (KowWin est)
      Log Kaw used:  -9.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.357
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5857
       Biowin2 (Non-Linear Model)     :   0.2801
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7008  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8791  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5007
       Biowin6 (MITI Non-Linear Model):   0.5201
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6578
     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):  0.00528 Pa (3.96E-005 mm Hg)
      Log Koa (Koawin est  ): 13.357
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000568 
           Octanol/air (Koa) model:  5.58 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0201 
           Mackay model           :  0.0435 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.6779 E-12 cm3/molecule-sec
          Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.921 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0318 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  255.7
          Log Koc:  2.408 
    
     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: 4.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   8.8E+007  hours   (3.667E+006 days)
        Half-Life from Model Lake :   9.6E+008  hours   (4E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.52  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    30.20  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       8.12e-005       11.8         1000       
       Water     10.9            900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  2.64            8.1e+003     0          
         Persistence Time: 1.89e+003 hr
    
    
    
    
                        

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