ChemSpider 2D Image | t-Boc-N-amido-PEG1-CH2CO2H | C9H17NO5

t-Boc-N-amido-PEG1-CH2CO2H

  • Molecular FormulaC9H17NO5
  • Average mass219.235 Da
  • Monoisotopic mass219.110672 Da
  • ChemSpider ID19710185

More details:

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

[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethoxy]acetic acid [ACD/IUPAC Name]
[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethoxy]essigsäure [German] [ACD/IUPAC Name]
{2-[(tert-Butoxycarbonyl)amino]ethoxy}acetic acid
142929-49-5 [RN]
Acetic acid, 2-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethoxy]- [ACD/Index Name]
Acide [2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)éthoxy]acétique [French] [ACD/IUPAC Name]
MFCD09909935 [MDL number]
t-Boc-N-amido-PEG1-CH2CO2H
(2-Boc-aminoethoxy)-acetic acid
(2-Boc-amino-ethoxy)-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: 391.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±6.0 kJ/mol
    Flash Point: 190.4±22.3 °C
    Index of Refraction: 1.462
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -1.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 190.4±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000522 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):  4.803e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8739e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.985E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4162
   Biowin6 (MITI Non-Linear Model):   0.3517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2706
 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):  0.0696 Pa (0.000522 mm Hg)
  Log Koa (Koawin est  ): 11.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  0.0721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5202 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0025 (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 :  1.757E-005  L/mol-sec
  Kb Half-Life at pH 8:    1250.236  years  
  Kb Half-Life at pH 7: 1.250E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.222E+009  hours   (2.176E+008 days)
    Half-Life from Model Lake : 5.697E+010  hours   (2.374E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.87e-006       6.49         1000       
   Water     38              360          1000       
   Soil      62              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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