ChemSpider 2D Image | 1,4-Dioxane-2-carboxylic acid | C5H8O4

1,4-Dioxane-2-carboxylic acid

  • Molecular FormulaC5H8O4
  • Average mass132.115 Da
  • Monoisotopic mass132.042252 Da
  • ChemSpider ID4400651

More details:

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

1,4-Dioxan-2-carbonsäure [German] [ACD/IUPAC Name]
1,4-Dioxane-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
89364-41-0 [RN]
Acide 1,4-dioxane-2-carboxylique [French] [ACD/IUPAC Name]
(R)-1,4-dioxane-2-carboxylic acid
(S)-1,4-dioxane-2-carboxylic acid
[1,4]dioxanecarboxylic acid
[89364-41-0] [RN]
1,???4-???dioxane-???2-???carboxylic acid
1,4dioxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 288.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.1±6.0 kJ/mol
Flash Point: 129.1±19.4 °C
Index of Refraction: 1.463
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 100.8±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0201  (Modified Grain method)
    Subcooled liquid VP: 0.0347 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):  2.943e+005
       log Kow used: -0.14 (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 :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0626
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2545  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5748
   Biowin6 (MITI Non-Linear Model):   0.5528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1878
 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):  4.63 Pa (0.0347 mm Hg)
  Log Koa (Koawin est  ): 7.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-007 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.19E-005 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4603 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+006  hours   (9.016E+004 days)
    Half-Life from Model Lake : 2.361E+007  hours   (9.836E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0108          7.91         1000       
   Water     34.2            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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