ChemSpider 2D Image | 2,2'-{(1-Carboxy-1,4-butanediyl)bis[imino(2-oxo-2,1-ethanediyl)]}bis(2-hydroxysuccinic acid) | C17H24N2O14

2,2'-{(1-Carboxy-1,4-butanediyl)bis[imino(2-oxo-2,1-ethanediyl)]}bis(2-hydroxysuccinic acid)

  • Molecular FormulaC17H24N2O14
  • Average mass480.378 Da
  • Monoisotopic mass480.122742 Da
  • ChemSpider ID2299735

More details:

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

2,2'-{(1-Carboxy-1,4-butandiyl)bis[imino(2-oxo-2,1-ethandiyl)]}bis(2-hydroxybernsteinsäure) [German] [ACD/IUPAC Name]
2,2'-{(1-Carboxy-1,4-butanediyl)bis[imino(2-oxo-2,1-ethanediyl)]}bis(2-hydroxysuccinic acid) [ACD/IUPAC Name]
Acide 2,2'-{(1-carboxy-1,4-butanediyl)bis[imino(2-oxo-2,1-éthanediyl)]}bis(2-hydroxysuccinique) [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2'-[(1-carboxy-1,4-butanediyl)bis[imino(2-oxo-2,1-ethanediyl)]]bis[2-hydroxy- [ACD/Index Name]
127902-98-1 [RN]
Butanedioic acid, 2,2'-((1-carboxy-1,4-butanediyl)bis(imino(2-oxo-2,1-ethanediyl)))bis(2-hydroxy-
C22102
N(2),N(5)-Di-(1-oxo-3-hydroxy-3,4-dicarboxylbutyl)ornithine
Staphyloferrin A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 949.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.8±6.0 kJ/mol
Flash Point: 528.0±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -9.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 285 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 95.1±3.0 dyne/cm
Molar Volume: 289.6±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) =  -4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  884.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-027  (Modified Grain method)
    Subcooled liquid VP: 8.05E-024 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):  2.112e+005
       log Kow used: -4.28 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.699E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.28  (KowWin est)
  Log Kaw used:  -31.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9347
   Biowin2 (Non-Linear Model)     :   0.7923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4279  (days-weeks  )
   Biowin4 (Primary Survey Model) :   5.1865  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8725
   Biowin6 (MITI Non-Linear Model):   0.4519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0182
 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):  1.07E-021 Pa (8.05E-024 mm Hg)
  Log Koa (Koawin est  ): 27.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+015 
       Octanol/air (Koa) model:  3.03E+014 
   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 =  39.4014 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 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    :  88.85
      Log Koc:  1.949 

 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: -4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+030  hours   (5.141E+028 days)
    Half-Life from Model Lake : 1.346E+031  hours   (5.609E+029 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       1.29e-008       6.52         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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