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ChemSpider 2D Image | 3,6-DIOXAOCTANDIOIC ACID | C6H10O6

3,6-DIOXAOCTANDIOIC ACID

  • Molecular FormulaC6H10O6
  • Average mass178.140 Da
  • Monoisotopic mass178.047745 Da
  • ChemSpider ID81281

More details:






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

2,2'-[1,2-Ethandiylbis(oxy)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy)]diacetic acid [ACD/IUPAC Name]
2,2'-[Ethane-1,2-diylbis(oxy)]diacetic acid
2,2′-[1,2-Ethanediylbis(oxy)]bis[acetic acid]
23243-68-7 [RN]
245-516-9 [EINECS]
3,6-DIOXAOCTANDIOIC ACID
3,6-Dioxaoctanedioicacid
Acetic acid, 2,2'-[1,2-ethanediylbis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-[1,2-éthanediylbis(oxy)]diacétique [French] [ACD/IUPAC Name]
More...

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

2ZVS8WS40O [DBID]
AI3-24147 [DBID]
CCRIS 4693 [DBID]
NSC8854 [DBID]
UNII:2ZVS8WS40O [DBID]
UNII-2ZVS8WS40O [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 429.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 182.6±16.7 °C
Index of Refraction: 1.475
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -5.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 129.6±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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000261 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):  1e+006
       log Kow used: -2.29 (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 :   3.71E-014  atm-m3/mole
   Group Method:   3.22E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -11.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1134
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5174  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3424  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7451
   Biowin6 (MITI Non-Linear Model):   0.7606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7991
 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):  0.0348 Pa (0.000261 mm Hg)
  Log Koa (Koawin est  ): 9.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-005 
       Octanol/air (Koa) model:  0.00083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0031 
       Mackay model           :  0.00685 
       Octanol/air (Koa) model:  0.0623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6017 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+010  hours   (8.776E+008 days)
    Half-Life from Model Lake : 2.298E+011  hours   (9.574E+009 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       1.31e-006       10.9         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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