ChemSpider 2D Image | 1,3-Benzodioxole-5,6-diylbis(methylene) diacetate | C13H14O6

1,3-Benzodioxole-5,6-diylbis(methylene) diacetate

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID319194

More details:

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

1,3-Benzodioxol-5,6-diyldimethylen-diacetat [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5,6-dimethanol, diacetate [ACD/Index Name]
1,3-Benzodioxole-5,6-diylbis(methylene) diacetate [ACD/IUPAC Name]
Diacétate de 1,3-benzodioxole-5,6-diyldiméthylène [French] [ACD/IUPAC Name]
[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]methyl acetate
{6-[(acetyloxy)methyl]-1,3-benzodioxol-5-yl}methyl acetate
109129-70-6 [RN]
AC1L7EUW
AC1Q65XS
AGN-PC-0JQEJV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-065/41884086 [DBID]
NSC620552 [DBID]
ZINC00384428 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 352.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 154.6±26.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.64
    ACD/KOC (pH 5.5): 213.96
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.64
    ACD/KOC (pH 7.4): 213.96
    Polar Surface Area: 71 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 206.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000255 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):  238.8
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-011  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -8.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2330
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7750  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9236
   Biowin6 (MITI Non-Linear Model):   0.9336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0511
 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):  0.034 Pa (0.000255 mm Hg)
  Log Koa (Koawin est  ): 10.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-005 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00318 
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5728 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.36
      Log Koc:  1.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.093E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.912  days   
  Kb Half-Life at pH 7:      99.118  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.018 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.706E+005  hours   (7108 days)
    Half-Life from Model Lake : 1.861E+006  hours   (7.755E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.084           4.17         1000       
   Water     22.2            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 647 hr

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