ChemSpider 2D Image | Piperonylic anhydride | C16H10O7

Piperonylic anhydride

  • Molecular FormulaC16H10O7
  • Average mass314.246 Da
  • Monoisotopic mass314.042664 Da
  • ChemSpider ID213183

More details:

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

1,3-Benzodioxol-5-carbonsäureanhydrid [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic anhydride [ACD/IUPAC Name]
Anhydride 1,3-benzodioxole-5-carboxylique [French] [ACD/IUPAC Name]
Piperonylic anhydride
6938-53-0 [RN]
98641-05-5 [RN]
benzo[1,3]dioxole-5-carbonyl benzo[1,3]dioxole-5-carboxylate
benzo[1,3]dioxole-5-carbonylbenzo[1,3]dioxole-5-carboxylate

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

NSC53974 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 237.2±30.2 °C
Index of Refraction: 1.640
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.97
ACD/KOC (pH 5.5): 241.50
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.97
ACD/KOC (pH 7.4): 241.50
Polar Surface Area: 80 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 209.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-007  (Modified Grain method)
    Subcooled liquid VP: 9.93E-006 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):  1967
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1000.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -8.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1670
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0693
 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):  0.00132 Pa (9.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.000818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0757 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.0615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6913 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.115 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.166E+002  L/mol-sec
  Kb Half-Life at pH 8:      12.603  minutes
  Kb Half-Life at pH 7:       2.101  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+007  hours   (8.719E+005 days)
    Half-Life from Model Lake : 2.283E+008  hours   (9.511E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000715        1.02         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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