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ChemSpider 2D Image | T3EGMA | C6H15NO3

T3EGMA

  • Molecular FormulaC6H15NO3
  • Average mass149.188 Da
  • Monoisotopic mass149.105194 Da
  • ChemSpider ID86552

More details:

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

(PEO)3-monoamine
2-[2-(2-aminoethoxy)ethoxy]-ethanol
2-[2-(2-Aminoethoxy)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(2-Aminoethoxy)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-(2-Aminoéthoxy)éthoxy]éthanol [French] [ACD/IUPAC Name]
2-[2-(2-Hydroxyethoxy)ethoxy]ethylamine
3,6,9-Trioxadecylamine
6338-55-2 [RN]
8-Amino-3,6-dioxaoctanol
Ethanol, 2-(2-(2-aminoethoxy)ethoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1739188 [DBID]
NSC40760 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 253.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±6.0 kJ/mol
    Flash Point: 107.3±21.8 °C
    Index of Refraction: 1.455
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.73
    ACD/LogD (pH 5.5): -4.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 65 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 141.5±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.00287 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: -2.16 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-014  atm-m3/mole
   Group Method:   4.55E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -11.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2944
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7622
   Biowin6 (MITI Non-Linear Model):   0.7860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7876
 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):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5938 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000455 (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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.572E+012  hours   (6.549E+010 days)
    Half-Life from Model Lake : 1.715E+013  hours   (7.144E+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       1.07e-008       3.07         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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