ChemSpider 2D Image | Hydrindantin | C18H10O6

Hydrindantin

  • Molecular FormulaC18H10O6
  • Average mass322.268 Da
  • Monoisotopic mass322.047729 Da
  • ChemSpider ID19920

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

(2,2'-Bi-1H-indene)-1,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy-
[2,2'-Bi-1H-indene]-1,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy- [ACD/Index Name]
[2,2'-Biindan]-1,1',3,3'-tetrone, 2,2'-dihydroxy-
2,2'-Dihydroxy-(2,2'-biindan)-1,1',3,3'-tetrone
2,2'-Dihydroxy-[2,2'-bi-1H-indene]-1,1',3,3'-(2H,2'H)-tetrone
2,2'-Dihydroxy-[2,2'-biindan]-1,1',3,3'-tetrone
2,2'-Dihydroxy-1H,1'H-2,2'-biinden-1,1',3,3'(2H,2'H)-tetron [German] [ACD/IUPAC Name]
2,2'-Dihydroxy-1H,1'H-2,2'-biindene-1,1',3,3'(2H,2'H)-tetrone [ACD/IUPAC Name]
2,2'-Dihydroxy-1H,1'H-2,2'-biindène-1,1',3,3'(2H,2'H)-tétrone [French] [ACD/IUPAC Name]
225-823-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H17309_ALDRICH [DBID]
NSC 83617 [DBID]
NSC83617 [DBID]
ZINC00388742 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 615.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 339.8±28.0 °C
Index of Refraction: 1.776
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.66
ACD/KOC (pH 5.5): 1480.79
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.83
ACD/KOC (pH 7.4): 1435.03
Polar Surface Area: 109 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 106.6±3.0 dyne/cm
Molar Volume: 187.5±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    MP  (exp database):  250 dec deg C
    Subcooled liquid VP: 5.96E-012 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):  1.937e+004
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.663E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2536
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9728  (months      )
   Biowin4 (Primary Survey Model) :   2.9870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.1564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1634
 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):  7.95E-010 Pa (5.96E-012 mm Hg)
  Log Koa (Koawin est  ): 11.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+003 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7784 E-12 cm3/molecule-sec
      Half-Life =     6.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.825E+010  hours   (2.844E+009 days)
    Half-Life from Model Lake : 7.446E+011  hours   (3.102E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0683          144          1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

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