ChemSpider 2D Image | 1-Benzofuran-3,6,7-triyl triacetate | C14H12O7

1-Benzofuran-3,6,7-triyl triacetate

  • Molecular FormulaC14H12O7
  • Average mass292.241 Da
  • Monoisotopic mass292.058289 Da
  • ChemSpider ID95988

More details:

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

1-Benzofuran-3,6,7-triyl triacetate [ACD/IUPAC Name]
1-Benzofuran-3,6,7-triyl-triacetat [German] [ACD/IUPAC Name]
268-549-0 [EINECS]
3,6,7-Benzofurantriol, 3,6,7-triacetate
3,6,7-Benzofurantriol, triacetate [ACD/Index Name]
68123-31-9 [RN]
Triacétate de 1-benzofurane-3,6,7-triyle [French] [ACD/IUPAC Name]
3,6,7-BENZOFURANTRIOL,TRIACETATE
3,6,7-Triacetoxycoumarone
6,7-BIS(ACETYLOXY)-1-BENZOFURAN-3-YL ACETATE
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.4±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.60
ACD/KOC (pH 5.5): 282.08
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 282.08
Polar Surface Area: 92 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 219.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.75E-005 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):  262.1
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1373.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1310
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9740  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8998
   Biowin6 (MITI Non-Linear Model):   0.8637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8266
 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):  0.00633 Pa (4.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000474 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7193 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1815
      Log Koc:  3.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.918E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.048  days   
  Kb Half-Life at pH 7:      20.477  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.847 (BCF = 7.031)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+006  hours   (4.563E+004 days)
    Half-Life from Model Lake : 1.195E+007  hours   (4.978E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0175          10.4         1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 703 hr

Click to predict properties on the Chemicalize site


Advertisement