ChemSpider 2D Image | 1,3-Benzodioxol-5-carboxylat | C8H5O4

1,3-Benzodioxol-5-carboxylat

  • Molecular FormulaC8H5O4
  • Average mass165.123 Da
  • Monoisotopic mass165.019333 Da
  • ChemSpider ID3900133

  • Charge - Charge

More details:

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

1,3-Benzodioxol-5-carboxylat
1,3-Benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylate [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylate [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, ion(1-) [ACD/Index Name]
1,3-dioxaindane-5-carboxylate
3,4-(methylenedioxy)benzoate
3,4-dioxymethylenebenzoate
3,4-methylenedioxybenzoate
326-56-7 [RN]
More...

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

ZINC00158540 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of piperonylic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:180537

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

Density:
Boiling Point: 324.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 139.6±18.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.65
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-006  (Modified Grain method)
    MP  (exp database):  229 deg C
    Subcooled liquid VP: 0.00101 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):  1424
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.41 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 :   1.26E-010  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1091
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0297
   Biowin6 (MITI Non-Linear Model):   0.9682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0514
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5953 E-12 cm3/molecule-sec
      Half-Life =     1.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1259  hours   (52.46 days)
    Half-Life from Model Lake : 1.384E+004  hours   (576.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            26.8         1000       
   Water     30.7            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 452 hr

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