ChemSpider 2D Image | 2,2'-(Ethylenediimino)diethanol | C6H16N2O2

2,2'-(Ethylenediimino)diethanol

  • Molecular FormulaC6H16N2O2
  • Average mass148.203 Da
  • Monoisotopic mass148.121185 Da
  • ChemSpider ID70555

More details:

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

1,2-bis((2-hydroxyethyl)amino)ethane
1,2-Bis(β-hydroxyethylamino)ethane
1,2-Ethanediamine, N,N'-bis(2-hydroxyethyl)-
2-((2-[(2-Hydroxyethyl)amino]ethyl)amino)ethanol
2,2'-(1,2-Ethandiyldiimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(1,2-Ethanediyldiimino)bisethanol
2,2'-(1,2-Ethanediyldiimino)diethanol [ACD/IUPAC Name]
2,2'-(1,2-Éthanediyldiimino)diéthanol [French] [ACD/IUPAC Name]
2,2'-(Ethane-1,2-diylbis(azanediyl))diethanol
2,2'-(Ethane-1,2-diyldiimino)diethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1739630 [DBID]
14851_FLUKA [DBID]
268879_ALDRICH [DBID]
AIDS060698 [DBID]
AIDS-060698 [DBID]
NSC 18476 [DBID]
NSC18476 [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: 305.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 146.2±12.9 °C
Index of Refraction: 1.484
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 140.2±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) =  -2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-005  (Modified Grain method)
    MP  (exp database):  97.5 deg C
    Subcooled liquid VP: 9.53E-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: -2.23 (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 :   1.18E-014  atm-m3/mole
   Group Method:   2.13E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.23  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3021
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9566
   Biowin6 (MITI Non-Linear Model):   0.9058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6121
 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):  0.0127 Pa (9.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.0578 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (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: -2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+010  hours   (2.517E+009 days)
    Half-Life from Model Lake :  6.59E+011  hours   (2.746E+010 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       2.82e-007       1.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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