ChemSpider 2D Image | Spiro[indene-2,3'-isochromene]-1,1',3(4'H)-trione | C17H10O4

Spiro[indene-2,3'-isochromene]-1,1',3(4'H)-trione

  • Molecular FormulaC17H10O4
  • Average mass278.259 Da
  • Monoisotopic mass278.057922 Da
  • ChemSpider ID2033789

More details:

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

Spiro[3H-2-benzopyran-3,2'-[2H]indene]-1,1',3'(4H)-trione [ACD/Index Name]
Spiro[indene-2,3'-isochromene]-1,1',3(4'H)-trion [German] [ACD/IUPAC Name]
Spiro[indene-2,3'-isochromene]-1,1',3(4'H)-trione [ACD/IUPAC Name]
Spiro[indene-2,3'-isochromene]-1,1',3(4'H)-trione [French] [ACD/IUPAC Name]
681477-70-3 [RN]
AC1MBLP8
AGN-PC-0KKIWC
AKOS004907653
MFCD01652317
spiro[4H-isochromene-3,2'-indene]-1,1',3'-trione

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

ZINC03847778 [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: 570.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 257.4±30.2 °C
Index of Refraction: 1.684
Molar Refractivity: 72.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.54
ACD/KOC (pH 5.5): 1016.59
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.54
ACD/KOC (pH 7.4): 1016.59
Polar Surface Area: 60 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 191.4±5.0 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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  2239
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.116E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.7474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5412
   Biowin6 (MITI Non-Linear Model):   0.4603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9953
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 10.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.00638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8085 E-12 cm3/molecule-sec
      Half-Life =     1.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161
      Log Koc:  2.207 

 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 = -0.760 (BCF = 0.1736)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+008  hours   (4.226E+006 days)
    Half-Life from Model Lake : 1.106E+009  hours   (4.61E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000774        29.1         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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