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ChemSpider 2D Image | 2-Methyl-2-propanyl [2-(2-azidoethoxy)ethoxy]acetate | C10H19N3O4

2-Methyl-2-propanyl [2-(2-azidoethoxy)ethoxy]acetate

  • Molecular FormulaC10H19N3O4
  • Average mass245.276 Da
  • Monoisotopic mass245.137558 Da
  • ChemSpider ID19022139

More details:

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

[2-(2-Azidoéthoxy)éthoxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [2-(2-azidoethoxy)ethoxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(2-azidoethoxy)ethoxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-(2-azidoethoxy)ethoxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
251564-45-1 [RN]
Amino-PEG2-t-butyl acetate
Azido-PEG2-C1-Boc
Azido-PEG2-CH2CO2tBu
Azido-PEG2-CH2CO2-t-Bu
N3-PEG2-CH2COOtBu
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.80
ACD/KOC (pH 5.5): 191.11
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.80
ACD/KOC (pH 7.4): 191.11
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  1e+006
       log Kow used: -5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.870E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.22  (KowWin est)
  Log Kaw used:  -13.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0742
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6328
   Biowin6 (MITI Non-Linear Model):   0.6242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3873
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 8.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  4.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.00392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5604 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.858E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.511  days   
  Kb Half-Life at pH 7:     165.113  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+012  hours   (5.202E+010 days)
    Half-Life from Model Lake : 1.362E+013  hours   (5.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.34e-008       9.66         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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