ChemSpider 2D Image | 4,11-Dioxo-5,10-dioxa-3,12-diazatetradecane-1,14-dioic acid | C10H16N2O8

4,11-Dioxo-5,10-dioxa-3,12-diazatetradecane-1,14-dioic acid

  • Molecular FormulaC10H16N2O8
  • Average mass292.243 Da
  • Monoisotopic mass292.090668 Da
  • ChemSpider ID201402

More details:

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

4,11-Dioxo-5,10-dioxa-3,12-diazatetradecan-1,14-disäure [German] [ACD/IUPAC Name]
4,11-Dioxo-5,10-dioxa-3,12-diazatetradecane-1,14-dioic acid [ACD/IUPAC Name]
Acide 4,11-dioxo-5,10-dioxa-3,12-diazatétradécane-1,14-dioïque [French] [ACD/IUPAC Name]

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

AIDS124389 [DBID]
AIDS-124389 [DBID]
NSC26878 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 322.1±30.1 °C
Index of Refraction: 1.512
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -4.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 207.5±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 9.2E-007 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):  3.328e+004
       log Kow used: -1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1784e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -15.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1891  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5845  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4146
   Biowin6 (MITI Non-Linear Model):   0.4434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3656
 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):  0.000123 Pa (9.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8023 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.97
      Log Koc:  1.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.004E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.311  years  
  Kb Half-Life at pH 7:      73.108  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+014  hours   (4.983E+012 days)
    Half-Life from Model Lake : 1.305E+015  hours   (5.436E+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       4.26e-010       8.33         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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