ChemSpider 2D Image | 3,3'-(oxybis(ethyleneoxy))dipropionitrile | C10H16N2O3

3,3'-(oxybis(ethyleneoxy))dipropionitrile

  • Molecular FormulaC10H16N2O3
  • Average mass212.246 Da
  • Monoisotopic mass212.116089 Da
  • ChemSpider ID80953

More details:

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

22397-31-5 [RN]
3,3'-(oxybis(ethyleneoxy))dipropionitrile
3,3'-[Oxybis(2,1-ethandiyloxy)]dipropannitril [German] [ACD/IUPAC Name]
3,3'-[Oxybis(2,1-ethanediyloxy)]dipropanenitrile [ACD/IUPAC Name]
3,3'-[Oxybis(2,1-éthanediyloxy)]dipropanenitrile [French] [ACD/IUPAC Name]
3,3'-[Oxybis(ethane-2,1-diyloxy)]dipropanenitrile
Propanenitrile, 3,3'-(oxybis(2,1-ethanediyloxy))bis-
Propanenitrile, 3,3'-[oxybis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
[22397-31-5] [RN]
3,3'-((Oxybis(ethane-2,1-diyl))bis(oxy))dipropanenitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 392.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 161.8±16.6 °C
    Index of Refraction: 1.448
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: -1.51
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.26
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.26
    Polar Surface Area: 75 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 199.5±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00015 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):  3.595e+005
       log Kow used: -1.46 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-014  atm-m3/mole
   Group Method:   3.30E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -11.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2184
   Biowin2 (Non-Linear Model)     :   0.2679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6237
   Biowin6 (MITI Non-Linear Model):   0.4952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2723
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 10.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6408 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00862 (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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.585E+013  hours   (1.077E+012 days)
    Half-Life from Model Lake :  2.82E+014  hours   (1.175E+013 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       4.66e-010       8.38         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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