ChemSpider 2D Image | h2n-peg2-ch2cooh | C6H13NO4

h2n-peg2-ch2cooh

  • Molecular FormulaC6H13NO4
  • Average mass163.172 Da
  • Monoisotopic mass163.084457 Da
  • ChemSpider ID321949

More details:

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

(2-(2-Aminoethoxy)ethoxy)acetic acid
[2-(2-Aminoethoxy)ethoxy]acetic acid [ACD/IUPAC Name]
[2-(2-Aminoethoxy)ethoxy]essigsäure [German] [ACD/IUPAC Name]
134978-97-5 [RN]
Acetic acid, 2-[2-(2-aminoethoxy)ethoxy]- [ACD/Index Name]
Acide [2-(2-aminoéthoxy)éthoxy]acétique [French] [ACD/IUPAC Name]
h2n-peg2-ch2cooh
[2-(2-Amino-ethoxy)-ethoxy]-acetic acid
13534-99-1 [RN]
2-(2-(2-aminoethoxy)ethoxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6V919MKW0M [DBID]
AIDS132605 [DBID]
AIDS-132605 [DBID]
NCI60_008536 [DBID]
NSC626945 [DBID]
UNII:6V919MKW0M [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: 323.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±6.0 kJ/mol
    Flash Point: 149.6±22.3 °C
    Index of Refraction: 1.467
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.59
    ACD/LogD (pH 5.5): -3.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 138.6±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) =  -5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  1e+006
       log Kow used: -5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-014  atm-m3/mole
   Group Method:   5.11E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.13  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2017
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2103  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6912
   Biowin6 (MITI Non-Linear Model):   0.6453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8156
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 6.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  4.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  3.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2182 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.766E+009  hours   (3.236E+008 days)
    Half-Life from Model Lake : 8.472E+010  hours   (3.53E+009 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       2.37e-006       3.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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