ChemSpider 2D Image | 2,2'-[1,2-Phenylenebis(oxy)]diethanamine | C10H16N2O2

2,2'-[1,2-Phenylenebis(oxy)]diethanamine

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID1548579

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

2,2'-[1,2-Phenylenbis(oxy)]diethanamin [German] [ACD/IUPAC Name]
2,2'-[1,2-Phenylenebis(oxy)]diethanamine [ACD/IUPAC Name]
2,2'-[1,2-Phénylènebis(oxy)]diéthanamine [French] [ACD/IUPAC Name]
2,2'-[benzene-1,2-diylbis(oxy)]diethanamine
Ethanamine, 2,2'-[1,2-phenylenebis(oxy)]bis- [ACD/Index Name]
{2-[2-(2-aminoethoxy)phenoxy]ethyl}amine
{2-[2-(2-aminoethoxy)phenoxy]ethyl}amine dihydrochloride
1,2-bis(2-aminoethoxy)benzene
2,2'-(1,2-Phenylenebis(oxy))diethanamine
2,2'-[1,2-Phenylenebis(oxy)]di(ethan-1-amine)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_001478 [DBID]
EU-0067152 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 335.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 168.6±18.8 °C
Index of Refraction: 1.542
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -4.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 177.8±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    Subcooled liquid VP: 0.000824 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):  8.768e+005
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9849e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   2.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2256
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.7568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2689
 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):  0.11 Pa (0.000824 mm Hg)
  Log Koa (Koawin est  ): 10.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  0.00817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000985 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4202 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559
      Log Koc:  2.747 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.06E+008  hours   (1.275E+007 days)
    Half-Life from Model Lake : 3.339E+009  hours   (1.391E+008 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       3.75e-005       1.9          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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