ChemSpider 2D Image | [1-(tert-butoxycarbonyl)-3-azetidinyl]acetic acid | C10H17NO4

[1-(tert-butoxycarbonyl)-3-azetidinyl]acetic acid

  • Molecular FormulaC10H17NO4
  • Average mass215.246 Da
  • Monoisotopic mass215.115753 Da
  • ChemSpider ID9271131

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

(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidinyl)acetic acid [ACD/IUPAC Name]
(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidinyl)essigsäure [German] [ACD/IUPAC Name]
[1-(tert-butoxycarbonyl)-3-azetidinyl]acetic acid
[1-(tert-Butoxycarbonyl)azetidin-3-yl]acetic acid
183062-96-6 [RN]
2-(1-(tert-butoxycarbonyl)azetidin-3-yl)acetic acid
2-(1-tert-Butoxycarbonylazetidin-3-yl)acetic acid
2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}acetic acid
Acide (1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-azétidinyl)acétique [French] [ACD/IUPAC Name]
[183062-96-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02179028 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 341.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±6.0 kJ/mol
    Flash Point: 160.4±20.4 °C
    Index of Refraction: 1.497
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.56
    ACD/LogD (pH 7.4): -1.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 181.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000734 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):  2744
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6134
   Biowin2 (Non-Linear Model)     :   0.4704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3796
   Biowin6 (MITI Non-Linear Model):   0.2881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2753
 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):  0.0979 Pa (0.000734 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4193 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.93
      Log Koc:  1.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.329E+008  hours   (1.387E+007 days)
    Half-Life from Model Lake : 3.632E+009  hours   (1.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.15e-005       24.6         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

    Click to predict properties on the Chemicalize site


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