ChemSpider 2D Image | 2,2'-DIETHYLENE DIIMINO DIBUTYRIC ACID | C10H20N2O4

2,2'-DIETHYLENE DIIMINO DIBUTYRIC ACID

  • Molecular FormulaC10H20N2O4
  • Average mass232.277 Da
  • Monoisotopic mass232.142303 Da
  • ChemSpider ID144323

More details:

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

2,2'-(1,2-Ethandiyldiimino)dibutansäure [German] [ACD/IUPAC Name]
2,2'-(1,2-ETHANEDIYLDIIMINO)BISBUTANOIC ACID, (2S,2'S)-
2,2'-(1,2-Ethanediyldiimino)dibutanoic acid [ACD/IUPAC Name]
2,2'-DIETHYLENE DIIMINO DIBUTYRIC ACID
498-17-9 [RN]
Acide 2,2'-(1,2-éthanediyldiimino)dibutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,2'-(1,2-ethanediyldiimino)bis- [ACD/Index Name]
2-({2-[(1-CARBOXYPROPYL)AMINO]ETHYL}AMINO)BUTANOIC ACID
2,2'- -DIBUTYRICACID
2,2'-(Ethane-1,2-diylbis(azanediyl))dibutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

68E01P9UWH [DBID]
UNII:68E01P9UWH [DBID]
AIDS060619 [DBID]
AIDS-060619 [DBID]
E3513_SIGMA [DBID]
U60LQ753E4 [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: 422.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±6.0 kJ/mol
    Flash Point: 209.4±25.9 °C
    Index of Refraction: 1.494
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): -2.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 201.2±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  8.673e+004
       log Kow used: -2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.56e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -13.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0900
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4639  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3703  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5471
   Biowin6 (MITI Non-Linear Model):   0.2844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1773
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.0189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3277 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.5
      Log Koc:  2.376 

 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: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+012  hours   (1.09E+011 days)
    Half-Life from Model Lake : 2.855E+013  hours   (1.189E+012 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       2.17e-008       1.39         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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