ChemSpider 2D Image | N,N,N',N'-Tetrakis(2-hydroxyethyl)adipamide | C14H28N2O6

N,N,N',N'-Tetrakis(2-hydroxyethyl)adipamide

  • Molecular FormulaC14H28N2O6
  • Average mass320.382 Da
  • Monoisotopic mass320.194733 Da
  • ChemSpider ID85980

More details:

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

405-370-0 [EINECS]
6334-25-4 [RN]
7768202 [Beilstein]
Hexanediamide, N1,N1,N6,N6-tetrakis(2-hydroxyethyl)- [ACD/Index Name]
MFCD07787618 [MDL number]
N,N,N',N'-Tetrakis(2-hydroxyethyl)adipamide
N,N,N',N'-Tetrakis(2-hydroxyethyl)hexandiamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetrakis(2-hydroxyethyl)hexanediamide [ACD/IUPAC Name]
N,N,N',N'-Tétrakis(2-hydroxyéthyl)hexanediamide [French] [ACD/IUPAC Name]
N,N-Bis(2-hydroxyethyl)-N',N'-bis(2-hydroxyethyl)hexane-1,6-diamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7RNP0P8G1O [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
LS-181672 [DBID]
NSC27129 [DBID]
UNII:7RNP0P8G1O [DBID]
UNII-7RNP0P8G1O [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±6.0 kJ/mol
    Flash Point: 321.3±31.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: -2.14
    ACD/LogD (pH 5.5): -1.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.98
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.98
    Polar Surface Area: 122 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 258.4±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) =  -3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-013 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):  8.308e+005
       log Kow used: -3.82 (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 :   8.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.82  (KowWin est)
  Log Kaw used:  -16.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6502
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0226  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3142  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2498
   Biowin6 (MITI Non-Linear Model):   0.9855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5433
 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):  5.61E-011 Pa (4.21E-013 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+004 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1682 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 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    :  12.63
      Log Koc:  1.101 

 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: -3.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+015  hours   (5.371E+013 days)
    Half-Life from Model Lake : 1.406E+016  hours   (5.859E+014 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       6.33e-005       3.37         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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