ChemSpider 2D Image | Cyclobuta[f][1,3]benzodioxol-5(6H)-one | C9H6O3

Cyclobuta[f][1,3]benzodioxol-5(6H)-one

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID2033822

More details:






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

Cyclobuta[f][1,3]benzodioxol-5(6H)-on [German] [ACD/IUPAC Name]
Cyclobuta[f][1,3]benzodioxol-5(6H)-one [ACD/IUPAC Name]
Cyclobuta[f][1,3]benzodioxol-5(6H)-one [French] [ACD/IUPAC Name]
Cyclobuta[f]-1,3-benzodioxol-5(6H)-one [ACD/Index Name]
9,11-dioxatricyclo[6.3.0.03,?]undeca-1(8),2,6-trien-4-one
94670-83-4 [RN]
AC1MBLRZ
AGN-PC-0KKIX9
AKOS004907575
c9h6o3
More...

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

ZINC03847817 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 343.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 152.6±14.3 °C
Index of Refraction: 1.661
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.67
ACD/KOC (pH 5.5): 202.06
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.67
ACD/KOC (pH 7.4): 202.06
Polar Surface Area: 36 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 108.5±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00453 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):  2462
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -6.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7184
   Biowin6 (MITI Non-Linear Model):   0.8423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3676
 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):  0.604 Pa (0.00453 mm Hg)
  Log Koa (Koawin est  ): 8.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-006 
       Octanol/air (Koa) model:  6.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  0.00547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5187 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.73
      Log Koc:  1.197 

 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 = -0.247 (BCF = 0.5663)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+005  hours   (7432 days)
    Half-Life from Model Lake : 1.946E+006  hours   (8.108E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0401          5.77         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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