ChemSpider 2D Image | N~2~,N~2~'-[1,3-Phenylenebis(methylene)]bis[N~1~-(tetrahydro-2-furanylmethyl)ethanediamide] | C22H30N4O6

N2,N2'-[1,3-Phenylenebis(methylene)]bis[N1-(tetrahydro-2-furanylmethyl)ethanediamide]

  • Molecular FormulaC22H30N4O6
  • Average mass446.497 Da
  • Monoisotopic mass446.216522 Da
  • ChemSpider ID2127824

More details:

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

Ethanediamide, N1-[[3-[[[1,2-dioxo-2-[[(tetrahydro-2-furanyl)methyl]amino]ethyl]amino]methyl]phenyl]methyl]-N2-[(tetrahydro-2-furanyl)methyl]-
Ethanediamide, N2,N2'-[1,3-phenylenebis(methylene)]bis[N1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-{3-[({oxo[(tetrahydrofuran-2-ylmethyl)amino]acetyl}amino)methyl]benzyl}-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
N2,N2'-(1,3-Phenylendimethylen)bis[N1-(tetrahydro-2-furanylmethyl)ethandiamid] [German] [ACD/IUPAC Name]
N2,N2'-(1,3-Phénylènediméthylène)bis[N1-(tétrahydro-2-furanylméthyl)éthanediamide] [French] [ACD/IUPAC Name]
N2,N2'-[1,3-Phenylenebis(methylene)]bis[N1-(tetrahydro-2-furanylmethyl)ethanediamide] [ACD/IUPAC Name]
311322-14-2 [RN]
N-(oxolan-2-ylmethyl)-N'-[[3-[[[2-oxo-2-(oxolan-2-ylmethylamino)acetyl]amino]methyl]phenyl]methyl]oxamide
N'-(oxolan-2-ylmethyl)-N-{[3-({[N-(oxolan-2-ylmethyl)carbamoyl]carbonylamino}methyl)phenyl]methyl}ethane-1,2-diamide
N-(Tetrahydro-furan-2-ylmethyl)-N'-(3-{[(tetrahydro-furan-2-ylmethyl)-aminooxalyl]-amino}-methyl)-benzyl)-oxalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1258/0057506 [DBID]
BAS 00499899 [DBID]
BIM-0023551.P001 [DBID]
CBMicro_023585 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.556
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.20
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.19
    Polar Surface Area: 135 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 356.4±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-020  (Modified Grain method)
    Subcooled liquid VP: 4.54E-016 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):  233.5
       log Kow used: -0.57 (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 :   8.26E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -26.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.6398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   4.0058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0568
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9355
 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):  6.05E-014 Pa (4.54E-016 mm Hg)
  Log Koa (Koawin est  ): 25.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+007 
       Octanol/air (Koa) model:  1.95E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9605 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2779
      Log Koc:  3.444 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+025  hours   (6.241E+023 days)
    Half-Life from Model Lake : 1.634E+026  hours   (6.808E+024 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       5.98e-012       2.85         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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