ChemSpider 2D Image | INB7800050 | C18H10O3

INB7800050

  • Molecular FormulaC18H10O3
  • Average mass274.270 Da
  • Monoisotopic mass274.062988 Da
  • ChemSpider ID14812

More details:






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

1707-95-5 [RN]
1H-Indene-1,3(2H)-dione, 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene)- [ACD/Index Name]
2-(3-Oxo-1-indanylidene)-1,3-indandione
2-(3-Oxo-2,3-dihydro-1H-inden-1-yliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Oxo-2,3-dihydro-1H-inden-1-ylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Oxo-2,3-dihydro-1H-indén-1-ylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
216-956-9 [EINECS]
INB7800050
(δ1,2'-Biindan)-1',3,3'-trione (8CI)
, &γ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1884961 [DBID]
NSC 26216 [DBID]
NSC26216 [DBID]
ZINC00061035 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 224.5±25.3 °C
Index of Refraction: 1.721
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.31
ACD/KOC (pH 5.5): 901.59
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.31
ACD/KOC (pH 7.4): 901.59
Polar Surface Area: 51 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 189.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  43
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.645E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.1552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2230
 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):  7.07E-005 Pa (5.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  80.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3436 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3481
      Log Koc:  3.542 

 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 = 0.808 (BCF = 6.425)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+010  hours   (4.833E+008 days)
    Half-Life from Model Lake : 1.265E+011  hours   (5.272E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.98e-006       1.79         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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