ChemSpider 2D Image | {[BIS(TERT-BUTOXYCARBONYL)AMINO]OXY}ACETIC ACID | C12H21NO7

{[BIS(TERT-BUTOXYCARBONYL)AMINO]OXY}ACETIC ACID

  • Molecular FormulaC12H21NO7
  • Average mass291.298 Da
  • Monoisotopic mass291.131805 Da
  • ChemSpider ID2036742

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

[(Bis{[(2-methyl-2-propanyl)oxy]carbonyl}amino)oxy]acetic acid [ACD/IUPAC Name]
[(Bis{[(2-methyl-2-propanyl)oxy]carbonyl}amino)oxy]essigsäure [German] [ACD/IUPAC Name]
{[BIS(TERT-BUTOXYCARBONYL)AMINO]OXY}ACETIC ACID
2-({bis[(tert-butoxy)carbonyl]amino}oxy)acetic acid
293302-31-5 [RN]
Acetic acid, 2-[[bis[(1,1-dimethylethoxy)carbonyl]amino]oxy]- [ACD/Index Name]
Acide [(bis{[(2-méthyl-2-propanyl)oxy]carbonyl}amino)oxy]acétique [French] [ACD/IUPAC Name]
 
((Bis((1,1-dimethylethoxy)carbonyl)amino)oxy)acetic acid
([Bis-Boc-Amino]oxy)acetic 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: 1.2±0.1 g/cm3
    Boiling Point: 360.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±6.0 kJ/mol
    Flash Point: 171.5±28.4 °C
    Index of Refraction: 1.475
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): -0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 241.9±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  524.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  899.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3137
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0970
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 10.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.0061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3498 E-12 cm3/molecule-sec
      Half-Life =     2.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.37
      Log Koc:  1.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.940E-011  L/mol-sec
  Kb Half-Life at pH 8: 2.457E+008  years  
  Kb Half-Life at pH 7: 2.457E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.513E+006  hours   (3.131E+005 days)
    Half-Life from Model Lake : 8.196E+007  hours   (3.415E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00123         59           1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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